%-----------------------------------------------------------------------
%                           MCTDH - REFERENCES
%
% This file contains a list of references which may be useful for
% people who are using the Heidelberg MCTDH package.
% The reference labels are built according to the following rules:
%   1. Take the first three characters of the first author's family name
%      (small letters).
%   2. Add the year of the publication (two digits), followed by a ":".
%   3. Append the number of the first page of the reference.
%-----------------------------------------------------------------------

%-----------------------------------------------------------------------
% Abbreviations for frequently used papers
%-----------------------------------------------------------------------

@string{angw={Angew.\ Chem.\ Int.\ Ed.}}
@string{acr={Acc.\ Chem.\ Res.}}
@string{acp={Adv.\ Chem.\ Phys.}}
@string{ap={Ann.\ Phys.}}
@string{arpc={Ann.\ Rev.\ Phys.\ Chem.}}
@string{cjp={Can.\ J.\ Phys.}}
@string{cmp={Comm.\ Math.\ Phys.}}
@string{comp={J.~Comp.\ Phys.}}
@string{cp={Chem.\ Phys.}}
@string{cpc={Computer Phys.\ Comm.}}
@string{cpl={Chem.\ Phys.\ Lett.}}
@string{cpr={Computer Phys.\ Rep.}}
@string{cr={Chem.\ Res.}}
@string{dfs={Discuss.\ Farad.\ Soc.}}
@string{epjd={Eur.\ Phys.\ J.~D}}
@string{fdcs={Faraday Discuss.\ Chem.\ Soc.}}
@string{ft={J.~Chem.\ Soc., Faraday Trans.}}
@string{ijck={Int.\ J.\ Chem.\ Kinet.}}
@string{ijqc={Int.\ J.\ Quant.\ Chem.}}
@string{jacs={J.~Am.\ Chem.\ Soc.}}
@string{jcs={J.\ Chem.\ Soc.}}
@string{jcsft={J.\ Chem.\ Soc.\ Faraday.\ Trans.}}
@string{jcp={J.~Chem.\ Phys.}}
@string{jmp={J.~Math.\ Phys.}}
@string{jms={J.~Mol.\ Struct.\ (Theochem)}}
@string{jmsp={J.~Mol.\ Spec.}}
@string{jpa={J.~Phys.~A}}
@string{jpb={J.~Phys.~B}}
@string{jpc0={J.~Phys.~C}}
@string{jpc={J.~Phys.\ Chem.}}
@string{jpca={J.~Phys.\ Chem.~A}}
@string{jpcb={J.~Phys.\ Chem.~B}}
@string{jpcrd={J.~Phys.\ Chem. ~Ref. ~Data}}
@string{laa={Lin.\ Alg.\ Appl.}}
@string{ma={Math.\ Ann.}}
@string{mp={Mol.\ Phys.}}
@string{mnras={Mon.\ Not.\ R.\ Astron.\ Soc}}
@string{nat={Nature}}
@string{natp={Nat.\ Phys.}}
@string{np={Nucl.\ Phys.}}
@string{njp={New~J.~Phys.}}
@string{pams={Proc.\ Amer.\ Math.\ Soc.}}
@string{pccp={PCCP}}
@string{plb={Phys.\ Lett.~B}}
@string{prep={Phys.\ Rep.}}
@string{pr={Phys.\ Rep.}}
@string{pra={Phys.\ Rev.~A}}
@string{prb={Phys.\ Rev.~B}}
@string{prc={Phys.\ Rep.~C}}
@string{prd={Phys.\ Rev.~D}}
@string{pre={Phys.\ Rev.~E}}
@string{prl={Phys.\ Rev.\ Lett.}}
@string{psa={Physica}}
@string{pss={Progr.\ Surf.\ Sci.}}
@string{ptp={Progr.\ Theor.\ Phys.}}
@string{rmp={Rev.\ Mod.\ Phys.}}
@string{sa={Spectrochimica Acta}}
@string{sci={Science}}
@string{ss={Surf.\ Sci.}}
@string{tca={Theor.\ Chim.\ Acta}}
@string{TCA={Theor.\ Chem.\ Acc.}}
@string{tfs={Trans.\ Faraday\ Soc.}}
@string{zpb={Z.~Phys.~B}}
@string{zpd={Z.~Phys.~D}}

%-----------------------------------------------------------------------
% Please cite the MCTDH package as such, when you have used it.
%-----------------------------------------------------------------------

@misc{mctdh:package,
author={G. A. Worth and M. H. Beck and A. J{\"a}ckle and
        H.-D. Meyer},
howpublished={The {MCTDH} {P}ackage, {V}ersion 8.2, (2000).
              H.-D. Meyer, {V}ersion 8.3 (2002), {V}ersion 8.4 (2007).
              {S}ee http://mctdh.uni-hd.de},
organization={University of Heidelberg, Germany}
}


%-----------------------------------------------------------------------
% MCTDH Theory and Implementation.
% (For density operator propagation see next section).
% Please cite at least: mey90:73, man92:3199, bec00:1, mey03:251
% and the MCTDH book, mey09:book, when you have used the Heidelberg
% MCTDH package. A more recent review article is: mey12:351
%-----------------------------------------------------------------------

@article{mey90:73,
title={The Multi-Configurational Time-Dependent {H}artree Approach},
author={H.-D. Meyer and U. Manthe and L. S. Cederbaum},
journal=cpl,year={1990},volume={165},pages={73-78}}

@article{man92:3199,
title={Wave-Packet Dynamics within the Multiconfiguration {H}artree
       Framework: General Aspects and application to {NOCl}},
author={U. Manthe and H.-D. Meyer and L. S. Cederbaum},
journal=jcp,year={1992},volume={97},pages={3199-3213}}

@inproceedings{mey93:141,
author={H.-D. Meyer and U. Manthe and L. S. Cederbaum},
title={The Multi-Configuration {H}artree Approach},
booktitle={Numerical Grid Methods and their Application to
           Schr{\"o}dinger's Equation},
year={1993},editor={C. Cerjan},pages={141--152},
publisher={Kluwer Academic Publishers},address={Dordrecht}}

@article{jan93:4055,
author={A. P. J. Jansen},
title={A multiconfiguration time-dependent {H}artree approximation
 based on natural single-particle states.},
journal=jcp,year={1993},volume={99},pages={4055}}

@article{man94:2652,
author={U. Manthe},
title={{C}omment on ``{A} multiconfiguration time-dependent
 {H}artree approximation based on natural single-particle states''.},
journal=jcp,year={1994},volume={101},pages={2652}}

@article{jan94:2654,
author={A. P. J. Jansen},
title={Response to ``{C}omment on `{A} multiconfiguration time-dependent
{H}artree approximation based on natural single-particle states'''.},
journal=jcp,year={1994},volume={101},pages={2654}}

@article{man96:6989,
author={U. Manthe},
title={A time-dependent discrete variable representation for
 (multi-configuration) {H}artree methods.},
journal=jcp,year={1996},volume={105},pages={6989}}

@article{bec97:113,
author={M. H. Beck and H.-D. Meyer},
title={An efficient and robust integration scheme for the equations of
motion of the multiconfiguration time-dependent {H}artree ({MCTDH})
method},
journal=zpd,year={1997},volume={42},pages={113--129}}

@inproceedings{mey98:3011,
author={H.-D. Meyer},
title={Multiconfiguration time-dependent {H}artree method},
booktitle={{T}he {E}ncyclopedia of {C}omputational {C}hemistry},
year={1998},
editor={P. v. R. Schleyer and N. L. Allinger and T. Clark
        and J. Gasteiger and P. A. Kollman and {H. F. {Schaefer III}}
        and P. R. Schreiner},
address={Chichester},pages={3011--3018},volume={5},
publisher={John Wiley and Sons}}

@article{mey98:349,
author={H.-D. Meyer and G. A. Worth and J.-Y. Fang},
title={{C}omment on ``{G}eneralization of the multiconfigurational
time-dependent {H}artree method to nonadiabatic systems''
[{J}. {C}hem. {P}hys. 105, 9191 (1996)]},
journal=jcp,year={1998},volume={109},pages={349}}

@article{bec00:1,
author={M. H. Beck and A. J{\"a}ckle and G. A. Worth and H.-D. Meyer},
title={The multiconfiguration time-dependent {H}artree method: {A}
       highly efficient algorithm for propagating wavepackets.},
journal=pr,year={2000},volume={324},pages={1--105}}

@article{wor00:8322,
author={G. A. Worth},
title={Accurate wave packet propagation for large molecular systems:
{T}he multi-configuration time-dependent {H}artree ({MCTDH}) method with
selected configurations.},
journal=jcp,volume={112},pages={8322--8329},year={2000}}

@article{mey03:251,
author={H.-D. Meyer and G. A. Worth},
title={{Q}uantum molecular dynamics:
       {P}ropagating wavepackets and density operators using the
       multiconfiguration time-dependent {H}artree ({MCTDH}) method},
journal=TCA,year={2003},volume={109},pages={251--267}}

% Outcommented because it appears also under ML-MCTDH
% # article{wan03:1289,
% author={H. Wang and M. Thoss},
% title={Multilayer formulation of the multiconfiguration
%        time-dependent {H}artree theory.},
% journal=jcp,volume={119},pages={1289},year={2003}}

@book{mey09:book,
editor={H.-D. Meyer and F. Gatti and G. A. Worth},
title={{Multidimensional Quantum Dynamics:
        MCTDH Theory and Applications}},
publisher={Wiley-VCH},year={2009},address={Weinheim}}

@article{mey12:351,
author={H.-D. Meyer},
title={Studying molecular quantum dynamics with the multiconfiguration
       time-dependent Hartree method},
journal={Wiley Interdisciplinary Reviews: Computational Molecular Science},
publisher={John Wiley & Sons, Inc.},year={2012},issn={1759-0884},
volume={2},pages={351},
url = {http://dx.doi.org/10.1002/wcms.87},
doi = {10.1002/wcms.87}
}


%-----------------------------------------------------------------------
% ML-MCTDH  (Multilayer MCTDH)
%-----------------------------------------------------------------------

@article{wan03:1289,
author={H. Wang and M. Thoss},
title={Multilayer formulation of the multiconfiguration
       time-dependent {H}artree theory},
journal=jcp,year={2003},volume={119},pages={1289-1299}}

@article{wan09:024114,
author = {Haobin Wang and Michael Thoss},
title = {{Numerically exact quantum dynamics for indistinguishable particles:
          The multilayer multiconfiguration time-dependent Hartree theory
          in second quantization representation}},
journal=jcp,year={2009},volume={131},number={2},pages = {024114}}

@article{man08:164116,
author={Uwe Manthe},
title={A multilayer multiconfigurational time-dependent Hartree approach
       for quantum dynamics on general potential energy surfaces},
journal=jcp,year={2008},volume={128},pages={164116},numpages={14}}

@article{man09:054109,
author={Uwe Manthe},
title={Layered discrete variable representations and their
       application within the multiconfigurational time-dependent
       Hartree approach},
journal=jcp,year={2009},volume={130},pages={054109},numpages={14}}


@ARTICLE{ven11:044135,
author={O. Vendrell and H.-D. Meyer},
title={{Multilayer multiconfiguration time-dependent Hartree method:
       Implementation and applications to a Henon-Heiles Hamiltonian
       and to pyrazine}},
journal=jcp,year={2011},volume={134},pages={044135}}


%-----------------------------------------------------------------------
% MCTDH for density operator propagation.
%-----------------------------------------------------------------------

@article{raa99:8759,
author={A. Raab and I. Burghardt and H.-D. Meyer},
title={The multiconfiguration time-dependent {H}artree method
       generalized to the propagation of density operators.},
journal=jcp,year={1999},volume={111},pages={8759--8772}}

@article{raa00:358,
author={A. Raab and H.-D. Meyer},
title={Multi-configurational expansions of density operators:
       {E}quations of motion and their properties.},
journal={Theo.\ Chem.\ Acc.},year={2000},volume={104},pages={358--369}}

@article{raa00:10718,
author={A. Raab and H.-D. Meyer},
title={A numerical study on the performance of the multiconfiguration
       time-dependent {H}artree method for density operators.},
journal=jcp,year={2000},volume={112},pages={10718--10729}}


% Outcommented because it appears under Applications.
% #article{cat04:9283,
% author={Christoph Cattarius and Hans-Dieter Meyer},
% title={Multi-dimensional density operator propagations in open systems:
%       {M}odel studies on vibrational relaxation and surface sticking
%        processes.},
% journal=jcp,volume={121},year={2004},pages={9283--9296} }


%-----------------------------------------------------------------------
%
%             APPLICATIONS
%
%-----------------------------------------------------------------------

% outcommented because it appears under "Theory and Implementation".
% #article{man92:3199, %outcommented because it appears under
% title={Wave-Packet Dynamics within the Multiconfiguration {H}artree
%        Framework: General Aspects and application to {NOCl}},
% author={U. Manthe and H.-D. Meyer and L. S. Cederbaum},
% journal=jcp,year={1992},volume={97},pages={3199-3213}}

@article{man92:9062,
title={Multiconfigurational Time-Dependent {H}artree Study of
       Complex Dynamics: Photodissociation of {NO}$_2$},
author={U. Manthe and H.-D. Meyer and L. S. Cederbaum},
journal=jcp,year={1992},volume={97},pages={9062-9071}}

@article{man93:7,
title={Wavepacket Dynamics in Five Dimensions. {P}hotodissociation
of Methyl Iodide},
author={U. Manthe and A. D. Hammerich},
journal=cpl,year={1993},volume={211},pages={7}}

@article{ham94:5623,
title={Time-Dependent Photodissociation of Methyl Iodide with
five active modes},
author={A. D. Hammerich and U. Manthe and R. Kosloff and
H.-D. Meyer and L. S. Cederbaum},
journal=jcp,year={1994},volume={101},pages={5623}}

@article{fan94:5831,
author={J.-Y. Fang and H. Guo},
title={Multiconfiguration time-dependent {H}artree studies of
 the {CH$_3$I/MgO} photodissociation dynamics.},
journal=jcp,year={1994},volume={101},pages={5831}}

@article{fan95:1944,
author={J.-Y. Fang and H. Guo},
title={Multiconfiguration time-dependent {H}artree studies of
 the {Cl$_2$Ne} vibrational predissociation dynamics.},
journal=jcp,year={1995},volume={102},pages={1944}}

@article{fan95:201,
author={J.-Y. Fang and H. Guo},
title={Quantum dynamics within the multiconfiguration time-dependent
{H}artree approximation.},
journal=jms,year={1995},volume={341},pages={201}}

@article{fan95:341,
author={J.-Y. Fang and H. Guo},
title={Four-dimensional quantum dynamics of the {CH$_3$I/MgO}
 photodissociation.},
journal=cpl,year={1995},volume={235},pages={341}}

@article{jan95:149,
author={A. P. J. Jansen and H. Burghgraef},
title={{MCTDH} study of {C}{H}$_4$ dissociation on {N}i (111).},
journal=ss,
year={1995},volume={344},pages={149}}

@article{liu95:2404,
author={L. Liu and J.-Y. Fang and H. Guo},
title={How many configurations are needed in a time-dependent
 {H}artree treatment of the photodissociation of {ICN}?},
journal=jcp,year={1995},volume={102},pages={2404}}

@article{jae95:5605,
author={A. J{\"a}ckle and H.-D. Meyer},
title={Reactive scattering using the multiconfiguration
 time-dependent {H}artree approximation: {G}eneral aspects
 and application to the collinear
 {H+H$_2\rightarrow$ H$_2$+H} reaction.},
journal=jcp,year={1995},volume={102},pages={5605}}

@article{cap96:3366,
author={A. Capellini and A. P. J. Jansen},
title={Convergence study of multi-configuration time-dependent
 {H}artree simulations: {H}$_2$ scattering from {L}i{F}(001).},
journal=jcp,year={1996},volume={104},pages={3366}}

@article{wor96:4412,
author={G. A. Worth and H.-D. Meyer and L. S. Cederbaum},
title={The effect of a model environment on the {S}$_2$ absorption
spectrum of pyrazine: {A} wavepacket study treating all 24 vibrational
modes.},
journal=jcp,year={1996},volume={105},pages={4412}}

@article{jae96:6778,
author={A. J{\"a}ckle and H.-D. Meyer},
title={Time-dependent calculation of reactive flux employing
 complex absorbing potentials: {G}eneral aspects and
 application within {MCTDH}.},
journal=jcp,year={1996},volume={105},pages={6778}}

@article{jae96:7974,
author={A. J{\"a}ckle and H.-D. Meyer},
title={Product representation of potential energy surfaces.},
journal=jcp,year={1996},volume={104},pages={7974}}

@article{eha96:8865,
author={M. Ehara and H.-D. Meyer and L. S. Cederbaum},
title={Multiconfiguration time-dependent {H}artree ({MCTDH}) study on
 the rotational and diffractive inelastic molecule-surface scattering.},
journal=jcp,year={1996},volume={105},pages={8865}}

@article{man96:71,
author={U. Manthe and F. Matzkies},
title={Iterative di\-ag\-o\-na\-li\-za\-tion within the
multi-configurational time-dependent {H}artree approach: {C}alculation
of vibrationally excited states and reaction rates},
journal=cpl,year={1996},volume={252},pages={71}}

@article{mat97:2646,
author={F. Matzkies and U. Manthe},
title={A multi-configurational time-dependent {H}artree approach to the
direct calculation of thermal rate constants},
journal=jcp,year={1997},volume={106},pages={2646}}

@article{ger97:6584,
author={T. Gerdts and U. Manthe},
title={The resonance {R}aman spectrum of {CH}$_3${I}: {A}n application
of the {MCTDH} approach},
journal=jcp,year={1997},volume={107},pages={6584}}

@article{mil98:1966,
author={R. Milot and A. P. J. Jansen},
title={Ten dimensional wave\-packet simulations of methane scattering.},
journal=jcp,volume={109},pages={1966},year={1998}}

@article{wor98:3518,
author={G. A. Worth and H.-D. Meyer and L. S. Cederbaum},
title={Relaxation of a system with a conical intersection coupled to a
bath: {A} benchmark 24-dimensional wavepacket study treating the
environment explicitly.},
journal=jcp,volume={109},pages={3518-3529},year={1998}}

@article{jae98:2614,
author={A. J{\"a}ckle and H.-D. Meyer},
title={Calculation of \mbox{H+H$_2$} and \mbox{H+D$_2$} reaction
probabilities within the multiconfiguration time-dependent {H}artree
approach employing an adiabatic correction scheme.},
journal=jcp,volume={109},pages={2614},year={1998}}

@article{jae98:3772,
author={A. J{\"a}ckle and H.-D. Meyer},
title={Product representation of potential energy surfaces~{II}.},
journal=jcp,volume={109},pages={3772},year={1998}}

@article{bec98:3730,
author={M. H. Beck and H.-D. Meyer},
title={Extracting accurate bound-state spectra from approximate wave
packet propagation using the fil\-ter-\-di\-ag\-o\-na\-li\-za\-tion
method},
journal=jcp,year={1998},volume={109},pages={3730--3741}}

@article{mat98:4828,
author={F. Matzkies and U. Manthe},
title={Accurate quantum calculations of thermal rate constants employing
       {MCTDH}: {H}$_2$+{OH} $\rightarrow$ {H}+{H}$_2${O} and
       {D}$_2$+{OH} $\rightarrow$ {D}+{DOH}.},
journal=jcp,year={1998},volume={108},pages={4828}}

@article{mat99:88,
author={F. Matzkies and U. Manthe},
title={Accurate reaction rate calculations including internal and
       rotational motion: {A} statistical {MCTDH} approach},
journal=jcp,year={1999},volume={110},pages={88}}

@article{jae99:241,
author={A. J{\"a}ckle and M.-C. Heitz and H.-D. Meyer},
title={Reaction cross sections for the
\mbox{H+D$_2(\nu=0,1)$} system for collision up to 2.5~e{V}:
A multiconfiguration time-dependent {H}artree wave-packet propagation
study.},
journal=jcp,volume={110},pages={241--248},year={1999}}

@article{raa99:936,
author={A. Raab and G. Worth and H.-D. Meyer and L. S. Cederbaum},
title={Molecular dynamics of pyrazine after excitation to the {S}$_2$
       electronic state using a realistic 24-mode model {H}amiltonian},
journal=jcp,year={1999},volume={110},pages={936--946}}

@article{wor99:451,
author={G. A. Worth and H.-D. Meyer and L. S. Cederbaum},
title={State Filtering by a Bath: {U}p to 24 Mode Numerically Exact
       Wavepacket Propagations.},
journal=cpl,volume={299},pages={451},year={1999}}

@article{man99:647,
author={U. Manthe and W. Bian and H.-J. Werner},
title={Quantum-mechanical calculation of the thermal rate constant for
       the {H}$_2$ $+$ {C}l $\to$ {H} $+$ {HC}l reaction.},
journal=cpl,year={1999},volume={313},pages={647}}

@article{wan00:9948,
author={H. Wang},
title={Basis set approach to the quantum dissipative dynamics: {A}pplication
       of the multiconfiguration time-dependent {H}artree method to the
       spin-boson problem.},
journal=jcp,volume={113},pages={9948},year={2000}}

@article{hua00:5115,
author={F. Huarte-Larra{\~n}aga and U. Manthe},
title={Full dimensional quantum calculations of the {CH$_4$+H $\rightarrow$
       CH$_3$+H$_2$} reaction rate},
journal=jcp,volume={113},year={2000},pages={5115}}

@article{man00:5725,
author={Uwe Manthe and Frank Matzkies},
title={Rotational effects in the {H$_2$+OH $\rightarrow$ H+H$_2$O} reaction
       rate: {F}ull-dimensional close-coupling results},
journal=jcp,year={2000},volume={113},pages={5725}}

@article{mil00:179,
author={R. Milot and A. P. J. Jansen},
title={Energy distribution analysis of the wavepacket simulations of
       {CH}$_4$ and {CD}$_4$ scattering},
journal=ss,year={2000},volume={452},pages={179}}

@article{mil00:15657,
author={R. Milot and A. P. J. Jansen},
title={Bond breaking in vibrationally excited methane on
       transition-metal catalysts},
journal=prb,year={2000},volume={61},pages={15657}}

@article{hei01:1382,
author={M.-C. Heitz and H.-D. Meyer},
title={Rotational and diffractive inelastic scattering of a diatom on a
       corrugated surface: {A} multiconfiguration time-dependent
       {H}artree ({MCTDH}) study on {N}$_2$/{L}i{F}(001)},
journal=jcp,volume={114},year={2001},pages={1382--1392}}

@article{bec01:2036,
author={M. H. Beck and H.-D. Meyer},
title={Efficiently computing bound-state spectra: {A} hybrid approach
of the multi-configuration time-dependent {H}artree and
filter-diagonalization methods.},
journal=jcp,year={2001},volume={114},pages={2036--2046}}

@article{suk01:2604,
author={S. Sukiasyan and H.-D. Meyer},
title={On the effect of initial rotation on reactivity. {A}
       multi-configuration time-dependent {H}artree ({MCTDH}) wave-packet
       propagation study on the  {H}+{D}$_2$ and {D}+{H}$_2$
       reactive scattering systems.},
journal=jpca,year={2001},volume={105},pages={2604--2611}}

@article{cat01:2088,
author={Chr. Cattarius and G. A. Worth and H.-D. Meyer and L. S. Cederbaum},
title={All mode dynamics at the conical intersection of an octa-atomic
molecule: {M}ulti-configuration time-dependent Hartree ({MCTDH})
investigation on the butatriene cation},
journal=jcp,year={2001},volume={115},pages={2088--2100}}

@article{wan01:2979,
author={H. Wang and Michael Thoss and W.H. Miller},
title={Systematic convergence in the dynamical hybrid approach for
       complex systems: {A} numerical exact methodology.},
journal=jcp,volume={115},pages={2979},year={2001}}

@article{tho01:2991,
author={Michael Thoss and Haobin Wang and W. H. Miller},
title={Self-consistent hybrid approach for complex systems:
       {A}pplication to the spin-boson model with Debye spectral density.},
journal=jcp,year={2001},volume={115},pages={2991}}

@article{mei01:5477,
author={C. Meier and U. Manthe},
title={Full-dimensional quantum study of the vibrational
       predissociation of the {I}$_2$...{N}e$_2$ cluster.},
journal=jcp,year={2001},volume={115},pages={5477}}

@article{gat01:1576,
author={F. Gatti and M. H. Beck and G. A. Worth and H.-D. Meyer},
title={A hybrid approach of the multi-configuration time-dependent
{H}artree and filter-diagonalisation methods for computing bound-state
spectra. {A}pplication to {HO}$_2$.},
journal=pccp,year={2001},volume={3},pages={1576-1582}}

@article{wor01:477,
author={Worth, G.A. and Cederbaum, L.S.},
title={Electron Transfer Along a Conjugated Chain: {T}he Allene
       Radical Cation},
journal=cpl,volume={348},year={2001},pages={477-482}}

@article{mah01:5567,
author={S. Mahapatra and G. A. Worth and H. -D. Meyer and L. S. Cederbaum
        and H. K\"oppel},
title={The {${\widetilde{A}}^2$}{E} {${\widetilde{B}}^2$}{B}$_2$
       photoelectron
       bands of allene beyond the linear coupling scheme:
       An {\em ab initio} dynamical study including all
       fifteen vibrational modes},
journal=jpca,volume={105},year={2001},pages={5567-5576}}

@article{koe02:2657,
author={H. K{\"o}ppel and M. D{\"o}scher and I. Baldea and H.-D. Meyer
        and P.~G. Szalay},
title={Multistate vibronic interactions in the benzene radical cation.
       {II}. {Q}uantum dynamical simulations},
journal=jcp,year={2002},volume={117},pages={2657--2671}}

@article{hua02:2863,
author={F. Huarte-Larra{\~n}aga and U. Manthe},
title={Vibrational excitation in the transition state: {T}he
       {CH$_4$+H $\rightarrow$ CH$_3$+H$_2$} reaction rate constant
       in an extended temperature interval.},
journal=jcp,volume={116},year={2002},pages={2863}}

@article{hua02:4635,
author={F. Huarte-Larra{\~n}aga and U. Manthe},
title={Accurate quantum dynamics of a combustion reaction:
       Thermal rate constants of {O($^3$P)} + {CH}$_4$({X}$^1${A}$_1$)
       $\to$  {OH}({X$^2\Pi$})
       + {CH}$_3$({X}$^2$ {A}$_2^{''}$) },
journal=jcp,volume={117},year={2002},pages={4635}}

@article{nau02:719,
author={H. Naundorf and G.A. Worth and H.-D. Meyer and O. K\"uhn},
title={Multi-configuration time-dependent {H}artree Dynamics
  on an \emph{ab initio} Reaction Surface: {U}ltrafast Laser-Driven
  Proton Motion in {P}hthalic {A}cid {M}onomethylester.},
journal=jpc,year={2002},volume={106},pages={719--724}}

@article{nes02:10499,
author={M. Nest and H.-D. Meyer},
title={Benchmark calculations on high-dimensional {H}enon-{H}eiles
       potentials with the {M}ulti-{C}onfiguration {T}ime-{D}ependent
       {H}artree ({MCTDH}) {M}ethod},
journal=jcp,year={2002},volume={117},pages={10499--10505}}

@article{suk02:10641,
author={S. Sukiasyan and H.-D. Meyer},
title={Reaction cross section for the {H}+{D}$_2 (\nu_0=1) \to$
       {HD}+{D} and {D}+{H}$_2 (\nu_0=1) \to$ {DH}+{H}
       systems. {A} multi-configuration time-dependent {H}artree
       ({MCTDH}) wave-packet propagation study.},
journal=jcp,year={2002},volume={116},pages={10641--10647}}

@article{res02:32716,
author={T. N. Rescigno and W. A. Isaacs and A. E. Orel and H.-D. Meyer
        and C. W. McCurdy},
title={Theoretical study of resonant excitation of {CO}$_2$
       by electron impact},
journal=pra,year={2002},volume={65},pages={32716}}

@article{tri03:600,
author={J. Trin and M. Monerville and B. Pouilly and H.-D. Meyer},
title={Photodissociation of the {ArHBr} complex investigated with the
       {M}ulti--{C}onfiguration {T}ime--{D}ependent {H}artree
       ({MCTDH}) approach.},
journal=jcp,volume={118},year={2003},pages={600--609}}

@article{hua03:8261,
author={F. Huarte-Larra{\~n}aga and U. Manthe},
title={Quantum mechanical calculation of the {OH} + {HC}l $\to$
       {H}$_2${O} + {C}l reaction rate: Full-dimensional accurate,
       centrifugal sudden, and {J}-shifting results.},
journal=jcp,volume={118},year={2003},pages={8261}}

@article{mcc03:042708,
author={C.W. McCurdy and W. A. Isaacs and H.-D. Meyer and T.N. Rescigno},
title={Resonant vibrational excitation of {CO}$_2$ by electron impact:
Nuclear dynamics on the coupled components of the $^2{\Pi}_u$ resonance},
journal=pra,year={2003},volume={67},pages={042708--1-19}}

@article{pet03:8458,
author={M. Petkovic and O. K{\"u}hn},
title={Multidimensional Hydrogen Bond Dynamics in {S}alicylaldimine:
       {C}oherent Nuclear Wave Packet Motion versus Intramolecular
       Vibrational Energy Redistribution},
journal=jpca,year={2003},volume={107},pages={8458--8466}}

@article{nes03:24,
author={M. Nest and H.-D. Meyer},
title={Dissipative Quantum Dynamics of Anharmonic Oscillators
       with the {M}ulti-{C}onfiguration {T}ime-{D}ependent
       {H}artree ({MCTH}) {M}ethod},
journal=jcp,year={2003},volume={119},pages={24}}

@article{wan03:2126,
author={H. Wang and M. Thoss},
title={Theoretical study of ultrafast photoinduced electron transfer
       processes in mixed-valence systems},
journal=jpca,volume={107},pages={2126--2136},year={2003}}

@article{tho04:217,
author={M. Thoss and W. Domcke and H. Wang},
title={Theoretical study of vibrational wave-packet dynamics
       in electron-transfer systems.},
journal=cp,year={2004},volume={296},pages={217--229}}

@article{ric04:1306,
author={F. Richter and M. Hochlaf and P. Rosmus and F. Gatti and H.-D. Meyer},
title={A study of mode--selective trans--cis isomerisation
       in {HONO} using ab initio methodology},
journal=jcp,volume={120},year={2004},pages={1306--1317}}

@article{ric04:6072,
author={F. Richter and P. Rosmus and F. Gatti and H.-D. Meyer},
title={Time--dependent wavepacket study on  trans--cis isomerisation
       of {HONO}},
journal=jcp,volume={120},year={2004},pages={6072-6084}}

@inproceedings{wor04:573,
author={G. A. Worth and H.-D. Meyer and L. S. Cederbaum},
title={Multidimensional dynamics involving a conical intersection:
       {W}avepacket calculations using the {MCTDH} method},
booktitle={Conical {I}ntersections},
year={2004},
editor={W. Domcke and D. R. Yarkony and H. K{\"o}ppel},
pages={573-607},publisher={World Scientific Co.},address={Singapore}}

@article{iun04:6992,
author={C. Iung and F. Gatti and H.-D. Meyer},
title={Intramolecular Vibrational Energy Redistribution in the
       highly excited {F}luoroform Molecule: {A} quantum mechanical
       study using the {MCTDH} algorithm},
journal=jcp,year={2004},volume={120},pages={6992--6998}}

@article{gat04:3,
author={F. Gatti and H.-D. Meyer},
title={Intramolecular Vibrational Energy Redistribution in {T}oluene:
A nine dimensional Quantum mechanical study using the {MCTDH} algorithm},
journal=cp,year={2004},volume={304},pages={3--15}}

@article{vie04:11000,
author={A. Viel, R. P. Krawczyk, U. Manthe and W. Domcke},
title={Photoinduced dynamics of ethene in the {N}, {V} and {Z} valence states:
       {A} six-dimensional nonadiabatic quantum dynamics investigation},
journal=jcp,year={2004},volume={120},pages={11000-11010}}

@article{pet04:91,
author={M. Petkovic and O. K{\"u}hn},
title={Ultrafast wave packet dynamics of an intramolecular hydrogen
       transfer system: {F}rom vrbrational motion to reaction control},
journal=cp,year={2004},volume={304},pages={91}}

@article{hax04:062714,
author={D. J. Haxton and Z. Zhang and H.-D. Meyer and T. N. Rescigno
        and C. W. McCurdy},
title={Dynamics of dissociative attachment of electrons to water
       through the $^2{B}_1$ metastable state of the anion.},
journal=pra,year={2004},volume={69},pages={062714}}

@article{las04:644,
author={B. Lasorne and F. Gatti and E. Baloitcha and H.-D. Meyer
        and M. Desouter-Lecomte},
title={Cumulative isomerization probability studied by various
       transition state wave packet methods including the MCTDH
       algorithm. Benchmark: {HCM} $\to$ {CNH}},
journal=jcp,volume={121},pages={644--654},year={2004}}

@article{har04:3929,
author={R. van Harrevelt and U. Manthe},
title={Multiconfigurational time-dependent Hartree calculations
        for dissociative adsorption of {H}$_2$ on Cu(100).},
journal=jcp,volume={121},year={2004},pages={3929}}

@article{har04:5623,
author={R. van Harrevelt and U. Manthe},
title={Degeneracy in discrete variable representations: General considerations
       and applications to the multiconfigurational time-dependent Hartree
       approach.},
journal=jcp,volume={121},year={2004},pages={5623}}

@article{gro04:4585,
author={E. V. Gromov and A. B. Trofimov and N. M. Vitkovskaya and H. K{\"o}ppel
        and J. Schirmer and H.-D. Meyer and L. S. Cederbaum},
title={Theoretical study of excitations in furan: {S}pectra and
       molecular dynamics},
journal=jcp,volume={121},year={2004},pages={4585}}

@article{cou04:9207,
author={M. D. Coutinho-Neto and A. Viel and U. Manthe},
title={The ground state tunneling splitting of malonaldehyde:
       {A}ccurate full dimensional quantum dynamics calculations.},
journal=jcp,volume={121},year={2004},pages={9207--9210}}

@article{cat04:9283,
author={Christoph Cattarius and Hans-Dieter Meyer},
title={Multi-dimensional density operator propagations in open systems:
       {M}odel studies on vibrational relaxation and surface sticking
       processes.},
journal=jcp,volume={121},year={2004},pages={9283--9296} }

@article{har05:064106,
author={Rob van Harrevelt and Uwe Manthe},
title={Multidimensional time-dependent discrete variable representations in
       multiconfiguration Hartree calculations.},
journal=jcp,year={2005},volume={123},pages={064106}}

@article{pou05:184313,
author={B.Pouilly and M. Monnerville and F. Gatti and H.-D. Meyer},
title={Wave packet study of the {UV} photodissociation of the
         {A}r$_2${HB}r complex.},
journal=jcp,year={2005},volume={122},pages={184313}}

@ARTICLE{ven05:104505,
author = {Oriol Vendrell and H.-D. Meyer},
title = {Proton conduction along a chain of water molecules.
         {D}evelopment of a linear model and quantum dynamical investigations
         using the multiconfiguration time-dependent Hartree method},
journal=jcp,year={2005},volume={122},pages={104505}}

@article{woi05:202,
author={S. Woittequand and C. Toubin and B. Pouilly and M. Monnerville
        and S. Briquez and H.-D. Meyer},
title={Photodissociation of a {HC}l molecule adsorbed on ice},
journal=cpl,year={2005},volume={406},pages={202--209}}

@article{gat05:174311,
author={F. Gatti and F. Otto and S. Sukiasyan and H.-D. Meyer},
title={{R}otational excitation cross sections of
       \emph{para}-{H}$_2$ + \emph{para}-{H}$_2$ collisions.
       {A} full-dimensional wave packet propagation study using an exact
        form of the kinetic energy.},
journal=jcp,year={2005},volume={123},pages={174311}}

@article{mar05:204310,
author={A. Markmann and G.A. Worth and S. Mahapatra and H.-D. Meyer
        and H. K{\"o}ppel and L.S. Cederbaum},
title={Simulation of a complex spectrum: Interplay of five electronic
       states and 21 vibrational degrees of freedom in {C}$_5${H}$_4^+$.},
journal=jcp,year={2005},volume={123},pages={204310}}

@ARTICLE{ven07:6918,
author = {O. Vendrell and F. Gatti and H.-D. Meyer},
title = {Dynamics and Infrared Spectroscopy of the Protonated Water Dimer},
journal=angw,year={2007},volume={46},pages={6918-6921},
howpublished={{S}ee http://dx.doi.org/10.1002/anie.200702201},
doi = {10.1002/anie.200702201}}

@ARTICLE{ven07:184302,
author = {O. Vendrell and F. Gatti and D. Lauvergnat and H.-D. Meyer},
title = {Full dimensional (15{D}) quantum-dynamical simulation
     of the protonated water dimer {I}: {H}amiltonian setup and
     analysis of the ground vibrational state},
journal=jcp,year={2007},volume={127},pages={184302}}

@ARTICLE{ven07:184303,
author={O. Vendrell and F. Gatti and H.-D. Meyer},
title={Full dimensional (15{D}) quantum-dynamical simulation
   of the protonated water dimer {II}: {I}nfrared spectrum
   and vibrational dynamics},
journal=jcp,year={2007},volume={127},pages={184303}}

@ARTICLE{ven08:4692,
author={O. Vendrell and H.-D. Meyer},
title={A proton between two waters: insight from full-dimensional
quantum-dynamics simulations of the $[${H}$_2${O-H-OH}$_2]^+$ cluster},
journal=pccp,year={2008},volume={10},pages={4692-4703},
doi={10.1039/b807317a}}

@ARTICLE{ven09:352,
author={Oriol Vendrell and Fabien Gatti and Hans-Dieter Meyer},
title={Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation},
journal=angw,year={2009},volume={48},pages={352 - 355},
doi = {10.1002/anie.200804646}}

@ARTICLE{ven09:034308,
author={O. Vendrell and F. Gatti and H.-D. Meyer},
title={Full dimensional (15{D}) quantum-dynamical simulation
       of the protonated water dimer {IV}: Isotope effects in
       the infrared spectra of {D(D$_2$O)$_2^+$}, {H(D$_2$O)$_2^+$}
       and {D(H$_2$O)$_2^+$} isotopologues},
journal=jcp,year={2009},volume={131},pages={034308}}

@ARTICLE{ven09:234305,
author={O. Vendrell and M. Brill and F. Gatti and D. Lauvergnat
        and H.-D. Meyer},
title={Full dimensional (15{D}) quantum-dynamical simulation
       of the protonated water dimer {III}: mixed {J}acobi-valence
       parametrization and benchmark results for the zero-point energy,
       vibrationally excited states and infrared spectrum},
note={See supplementary material, EPAPS document E-JCPSA6-130-023924,

      which can be downloaded from:
      ftp://ftp.aip.org/epaps/journ\_chem\_phys/E-JCPSA6-130-023924/},
journal=jcp,year={2009},volume={130},pages={234305}}

@article{wor08:569,
author={G. A. Worth and H.-D. Meyer and H. K\"oppel and L. S. Cederbaum},
title={Using the {MCTDH} wavepacket propagation method to describe
       multimode non-adiabatic dynamics},
journal={Int.~Rev.~Phys.~Chem.},volume={27},year={2008},pages={569-606}}

@article{sch08:850,
Author={M. Schr\"oder and J.-L. Carreon-Macedo and A. Brown},
Title = {Implementation of an iterative algorithm for optimal control
     of molecular dynamics into {MCTDH}},
Journal=pccp,Volume={10},Pages={850},Year={2008}}

@article{sch09:034101,
author={M. Schr\"oder and A. Brown},
title={Realization of the CNOT Quantum Gate Operation in 6D Ammonia
       using the OCT-MCTDH Approach},
journal=jcp,year={2009},volume={131},pages={034101}}

@article{sch09:105031,
author={M. Schr\"oder and A. Brown},
title={Generalized Filtering of laser Fields in optimal control theory:
       application to symmetry Filtering of quantum gate operations},
journal=njp,year={2009},volume={11},pages={105031}}

@article{sch11:234307,
author={M. Schr\"oder and F. Gatti and H.-D. Meyer},
title={{Theoretical studies of the tunneling splitting of
 malonaldehyde using the multiconfiguration time-dependent Hartree approach}},
journal=jcp,year={2011},volume={134},pages={234307}}


%--------------------------------------------------------------------
%
% Other (non MCTDH) articles on techniques used by MCTDH
%
%--------------------------------------------------------------------
% General and Propagators
%--------------------------------------------------------------------

@article{lef91:59,
author={C. Leforestier and R. H. Bisseling and C. Cerjan and
M. D. Feit and R. Friesner and A. Guldenberg and A. Hammerich and
G. Jolicard and W. Karrlein and H.-D. Meyer and N. Lipkin and
O. Roncero and R. Kosloff},
title={A comparison of different propagation schemes for
       the time dependent {S}chr{\"o}dinger equation.},
journal=comp,year={1991},volume={94},pages={59}}

@article{kos83:35,
author={D. Kosloff and R. Kosloff},
title={A {F}ourier-method solution for the time-dependent
{S}chr{\"o}dinger equation as a tool in molecular dynamics.},
journal=comp,year={1983},volume={52},pages={35}}

@article{kos86:223,
author={R. Kosloff and H. Tal-Ezer},
title={A direct relaxation method for calculating eigenfunctions and
       eigenvalues of the {S}chr\"odinger equation on a grid.},
journal=cpl,year={1986},volume={127},pages={223}}

@article{kos88:2087,
author={R. Kosloff},
title={Time-dependent quantum-mechanical methods for molecular
       dynamics.},
journal=jpc,year={1988},volume={92},pages={2087}}

@article{kos94:145,
author={R. Kosloff},
title={Propagation methods for quantum molecular dynamics.},
journal=arpc,year={1994},volume={45},pages={145}}

@article{tal84:3967,
author={H. Tal-Ezer and R. Kosloff},
title={An accurate and efficient scheme for propagating the time
       dependent {S}chr\"odinger equation.},
journal=jcp,year={1984},volume={81},pages={3967}}

@article{par86:5870,
author={T. J. Park and J. C. Light},
title={Unitary quantum time evolution by iterative {L}anczos
       reduction.},
journal=jcp,year={1986},volume={85},pages={5870}}

%--------------------------------------------------------------------
% CAP  (complex absorbing potential)
%--------------------------------------------------------------------

@article{lef83:2334,
author={C. Leforestier and R. E. Wyatt},
title={Optical potential for laser induced dissociation},
journal=jcp,year={1983},volume={78},pages={2334}}

@article{kos86:363,
author={R. Kosloff and D. Kosloff},
title={Absorbing boundaries for wave propagation problems.},
journal=comp,year={1986},volume={63},pages={363}}

@article{jol86:295,
author={G. Jolicard and E. Austin},
title={Optical potential method of caculating resonance energies and
       widths},
journal=cp,year={1986},volume={103},pages={295}}

@article{ris93:4503,
author={U. V. Riss and H.-D. Meyer},
title={Calculation of resonance energies and widths using the complex
       absorbing potential method.},
journal=jpb,year={1993},volume={26},pages={4503}}

@article{ris96:1409,
author={U. V. Riss and H.-D. Meyer},
title={Investigation on the reflection and transmission properties
       of complex absorbing potentials.},
journal=jcp,year={1996},volume={105},pages={1409}}

%--------------------------------------------------------------------
% DVR (discrete variable representation)
%--------------------------------------------------------------------

@article{lig85:1400,
author={J. C. Light and I. P. Hamilton and J. V. Lill},
title={Generalized discrete variable approximation in quantum
       mechanics.},
journal=jcp,year={1985},volume={82},pages={1400}}

@article{lil86:900,
author={J. V. Lill and G. A. Parker and J. C. Light},
title={The discrete variable-finite basis approach to quantum scattering},
journal=jcp,year={1986},volume={85},pages={900-910}}

@inproceedings{lig92:185,
author={J. C. Light},
title={Discrete Variable Representations in Quantum Dynamics},
booktitle={Time-Dependent Quantum Molecular Dynamics},
year={1992},editor={J. Broeckhove and L. Lathouwers},
pages={185-199},publisher={Plenum},address={New York}}

@article{lig00:263,
author={J. C. Light and T. {Carrington Jr.}},
title={Discrete variable representations and their utilization},
journal=acp,year={2000},volume={114},pages={263-310}}

@article{col92:1982,
author={D. T. Colbert and W. H. Miller},
title={A novel discrete variable representation for quantum mechanical
       reactive scattering via the {$S$}-matrix {K}ohn method.},
journal=jcp,year={1992},volume={96},pages={1982}}

@inproceedings{cor93:1,
author={G. C. Corey, J. W. Tromp and D. Lemoine},
title={Fast pseudospectral algorithm in curvilinear coordinates},
booktitle={Numerical Grid Methods and Their Application to
{S}chr{\"o}dinger's Equation},
year={1973},
editor={C.~Cerjan},
pages={1-23},publisher={Kluwer Academic Publishers},address={Netherlands}}

@article{cor92:4115,
author={G. C. Corey and D. Lemoine},
title={Pseudospectral method for solving the time-dependent
{S}chr{\"o}dinger equation in spherical coordinates},
journal=jcp,year={1992}, volume={97}, pages={4115}}

% -- extended Legendre DVR, KLeg
% outcommented because it appears under Applications.
% # article{suk01:2604,
%author={S. Sukiasyan and H.-D. Meyer},
%title={On the effect of initial rotation on reactivity. {A}
%       multi-configuration time-dependent {H}artree ({MCTDH})
%       wave-packet propagation study on the {H}+{D}$_2$ and
%       {D}+{H}$_2$ reactive scattering systems},
%journal=jpca,year={2001},volume={105},pages={2604--2611}}


%--------------------------------------------------------------------
% Kinetic Energy Operators
%--------------------------------------------------------------------

@article{gat97:403,
title={Quantum-Mechanical Description of Rigidly or Adiabatically
       Constrained Molecular Systems.},
author={F. Gatti and Y. Justum and M. Menou
        and A. Nauts and X. Chapuisat},
journal=jmsp,year={1997},volume={373},pages={403}}

@article{gat98:8804,
title={Vector parametrization of the {N}-atom problem in
       quantum mechanics. {I}. {J}acobi vectors.},
author={F. Gatti and C. Iung and M. Menou and Y. Justum
        and A. Nauts and X. Chapuisat},
journal=jcp,year={1998},volume={108},pages={8804}}

@article{gat98:8821,
title={Vector parametrization of the {N}-atom problem in
       quantum mechanics. {II}. {C}oupled-angular-momentum
       spectral representations for four atom systems},
author={F. Gatti and C. Iung and M. Menou and X. Chapuisat},
journal=jcp,year={1998},volume={108},pages={8821}}

@article{gat99:7725,
author={F. Gatti},
title={Vector parametrization of the {N}-atom problem in
       quantum mechanics. {III} {S}eparation into two sub-systems.},
journal=jcp,year={1999},volume={111},pages={7725}}

@article{iun99:3377,
author={C. Iung and F. Gatti and A. Viel and X. Chapuisat},
title={Vector parametrization of the {N}-atom problem in
       quantum mechanics. {N}on-orthogonal coordinates.},
journal=pccp,year={1999},volume={1},pages={3377}}

@article{gat01:8275,
author={F. Gatti and C. Munoz and C. Iung},
title={{A} general expression of the exact kinetic energy
       operator in polyspherical coordinates},
journal=jcp,volume={114},year={2001},pages={8275}}

@article{lef01:2099,
author={C. Leforestier and A. Viel and F. Gatti and C. Munoz
        and C. Iung},
title={{T}he {J}acobi-{W}ilson method : {A} new approach to
       the description of polyatomic molecules.},
journal=jcp,volume={114},year={2001},pages={2099}}

@article{gat03:146,
author={F. Gatti},
title={Flexible monomer formulation for non-rigid systems},
journal=cpl,volume={373},year={2003},pages={146--152}}

@article{gat03:167,
author={F. Gatti and A. Nauts},
title={Vector parametrization, partial angular momenta and unusual
commutation relations in molecular physics},
journal=cp,year={2003},volume={295},pages={167--174}}

@article{gat03:507,
author={F. Gatti and C. Iung},
title={Exact and constrained kinetic energy operators in
       polyspherical coordinates.},
journal={J.\ Theo.\ Comp.\ Chem.},volume={2},year={2003},pages={507}}

@article{gat09:1,
author={F. Gatti and C. Iung},
title={Exact and constrained kinetic energy operators for polyatomic
       molecules: The polyspherical approach},
journal=prep,year={2009},volume={484},pages={1-69}}