Wavepacket dynamics and the multi-configurational time-dependent Hartree approach
Manthe U (2017)
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.
Zeitschriftenaufsatz
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Einrichtung
Abstract / Bemerkung
Multi-configurational time-dependent Hartree (MCTDH) based approaches are efficient, accurate, and versatile methods for high-dimensional quantum dynamics simulations. Applications range from detailed investigations of polyatomic reaction processes in the gas phase to high-dimensional simulations studying the dynamics of condensed phase systems described by typical solid state physics model Hamiltonians. The present article presents an overview of the different areas of application and provides a comprehensive review of the underlying theory. The concepts and guiding ideas underlying the MCTDH approach and its multi-mode and multi-layer extensions are discussed in detail. The general structure of the equations of motion is highlighted. The representation of the Hamiltonian and the correlated discrete variable representation (CDVR), which provides an efficient multi-dimensional quadrature in MCTDH calculations, are discussed. Methods which facilitate the calculation of eigenstates, the evaluation of correlation functions, and the efficient representation of thermal ensembles in MCTDH calculations are described. Different schemes for the treatment of indistinguishable particles in MCTDH calculations and recent developments towards a unified multi-layer MCTDH theory for systems including bosons and fermions are discussed.
Stichworte
multi-layer wavefunction representations;
statistical sampling;
thermal;
ensembles;
quantum dynamics;
indistinguishable particles
Erscheinungsjahr
2017
Zeitschriftentitel
JOURNAL OF PHYSICS-CONDENSED MATTER
Band
29
Ausgabe
25
Art.-Nr.
253001
ISSN
0953-8984
eISSN
1361-648X
Page URI
https://pub.uni-bielefeld.de/record/2912335
Zitieren
Manthe U. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER. 2017;29(25): 253001.
Manthe, U. (2017). Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER, 29(25), 253001. doi:10.1088/1361-648X/aa6e96
Manthe, Uwe. 2017. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29 (25): 253001.
Manthe, U. (2017). Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER 29:253001.
Manthe, U., 2017. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER, 29(25): 253001.
U. Manthe, “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”, JOURNAL OF PHYSICS-CONDENSED MATTER, vol. 29, 2017, : 253001.
Manthe, U.: Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER. 29, : 253001 (2017).
Manthe, Uwe. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29.25 (2017): 253001.
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Multi-layer Potfit: an accurate potential representation for efficient high-dimensional quantum dynamics.
Otto F., J Chem Phys 140(1), 2014
PMID: 24410220
Otto F., J Chem Phys 140(1), 2014
PMID: 24410220
AUTHOR UNKNOWN, 0
Degeneracy in discrete variable representations: general considerations and application to the multiconfigurational time-dependent Hartree approach.
van Harrevelt R, Manthe U., J Chem Phys 121(12), 2004
PMID: 15366985
van Harrevelt R, Manthe U., J Chem Phys 121(12), 2004
PMID: 15366985
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
van Harrevelt R, Manthe U., J Chem Phys 123(6), 2005
PMID: 16122299
van Harrevelt R, Manthe U., J Chem Phys 123(6), 2005
PMID: 16122299
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
Manthe U., J Chem Phys 130(5), 2009
PMID: 19206960
Manthe U., J Chem Phys 130(5), 2009
PMID: 19206960
AUTHOR UNKNOWN, 0
The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations.
Manthe U., J Chem Phys 128(6), 2008
PMID: 18282029
Manthe U., J Chem Phys 128(6), 2008
PMID: 18282029
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems.
Wodraszka R, Manthe U., J Chem Phys 136(12), 2012
PMID: 22462847
Wodraszka R, Manthe U., J Chem Phys 136(12), 2012
PMID: 22462847
Vibrational dynamics of the CH4·F- complex.
Wodraszka R, Palma J, Manthe U., J Phys Chem A 116(46), 2012
PMID: 22731911
Wodraszka R, Palma J, Manthe U., J Phys Chem A 116(46), 2012
PMID: 22731911
CH+5: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule.
Wodraszka R, Manthe U., J Phys Chem Lett 6(21), 2015
PMID: 26538038
Wodraszka R, Manthe U., J Phys Chem Lett 6(21), 2015
PMID: 26538038
AUTHOR UNKNOWN, 0
Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method.
Doriol LJ, Gatti F, Iung C, Meyer HD., J Chem Phys 129(22), 2008
PMID: 19071909
Doriol LJ, Gatti F, Iung C, Meyer HD., J Chem Phys 129(22), 2008
PMID: 19071909
Iterative calculation of energy eigenstates employing the multilayer multiconfiguration time-dependent Hartree theory.
Wang H., J Phys Chem A 118(39), 2014
PMID: 24832055
Wang H., J Phys Chem A 118(39), 2014
PMID: 24832055
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate.
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jonsson H., J Phys Chem A 113(16), 2009
PMID: 19275158
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jonsson H., J Phys Chem A 113(16), 2009
PMID: 19275158
Full-dimensional quantum reaction rate calculations for H + CH(4) → H(2) + CH(3) on a recent potential energy surface.
Schiffel G, Manthe U, Nyman G., J Phys Chem A 114(36), 2010
PMID: 20518477
Schiffel G, Manthe U, Nyman G., J Phys Chem A 114(36), 2010
PMID: 20518477
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials.
Welsch R, Manthe U., J Chem Phys 137(24), 2012
PMID: 23277927
Welsch R, Manthe U., J Chem Phys 137(24), 2012
PMID: 23277927
Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122
Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach.
Craig IR, Thoss M, Wang H., J Chem Phys 127(14), 2007
PMID: 17935405
Craig IR, Thoss M, Wang H., J Chem Phys 127(14), 2007
PMID: 17935405
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
van Harrevelt R, Honkala K, Norskov JK, Manthe U., J Chem Phys 122(23), 2005
PMID: 16008468
van Harrevelt R, Honkala K, Norskov JK, Manthe U., J Chem Phys 122(23), 2005
PMID: 16008468
Quantum-mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: a multilayer multiconfiguration time-dependent Hartree approach.
Wang H, Thoss M., J Chem Phys 124(3), 2006
PMID: 16438574
Wang H, Thoss M., J Chem Phys 124(3), 2006
PMID: 16438574
Quantum dynamical simulation of electron-transfer reactions in an anharmonic environment.
Wang H, Thoss M., J Phys Chem A 111(41), 2007
PMID: 17637048
Wang H, Thoss M., J Phys Chem A 111(41), 2007
PMID: 17637048
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
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