Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm

被引：17
|
作者：
Joubert-Doriol, Loic [1 ]
Lasorne, Benjamin [1 ]
Gatti, Fabien [1 ]
Schroeder, Markus [2 ]
Vendrell, Oriol [2 ,3 ]
Meyer, Hans-Dieter [2 ]
机构：
[1] Univ Montpellier 2, CTMM, Inst Charles Gerhardt, UMR 5253,CC 1501, F-34095 Montpellier 05, France
[2] Heidelberg Univ, D-69120 Heidelberg, Germany
[3] DESY, Ctr Free Electron Laser Sci, D-22607 Hamburg, Germany
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 990卷
关键词：
Quantum dynamics; MCTDH; Curvilinear coordinates; TRANS-CIS ISOMERIZATION; REACTIVE SCATTERING; WAVE-PACKET; PRODUCT REPRESENTATION; ROVIBRATIONAL ENERGIES; REACTION PROBABILITIES; TUNNELING SPLITTINGS; DIMENSIONAL QUANTUM; ENZYME-KINETICS; MODEL;
D O I：
10.1016/j.comptc.2011.12.015
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We discuss the role of the coordinates for the convergence of quantum dynamical simulations involving motions of large amplitude. We put special emphasis on the MCTDH algorithm and discuss several illustrative examples that are parametrized by polyspherical coordinates. Finally, new sets of curvilinear coordinates for malonaldehyde and benzopyran are proposed. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：75 / 89
页数：15
相关论文
共 50 条
  • [31] Single photoionization of Be and HF using the multiconfiguration time-dependent Hartree-Fock method
    Haxton, D. J.
    Lawler, K. V.
    McCurdy, C. W.
    PHYSICAL REVIEW A, 2012, 86 (01):
  • [32] MULTICONFIGURATION TIME-DEPENDENT HARTREE STUDIES OF THE CL2NE VIBRATIONAL PREDISSOCIATION DYNAMICS
    FANG, JY
    GUO, H
    JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (05): : 1944 - 1954
  • [33] Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method
    Ndengue, Steve Alexandre
    Dawes, Richard
    Gatti, Fabien
    Meyer, Hans-Dieter
    JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (50): : 12043 - 12051
  • [34] Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
    Schroeder, Markus
    Gatti, Fabien
    Meyer, Hans-Dieter
    JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (23):
  • [35] Basis set approach to the quantum dissipative dynamics: Application of the multiconfiguration time-dependent Hartree method to the spin-boson problem
    Wang, HB
    JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22): : 9948 - 9956
  • [36] TIME-DEPENDENT HARTREE-FOCK THEORY AND ITS MULTICONFIGURATION GENERALIZATION
    MCWEENY, R
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1983, 10 : 1 - 14
  • [37] Photodissociation of the ArHBr complex investigated with the multiconfiguration time-dependent Hartree approach
    Trin, J
    Monnerville, M
    Pouilly, B
    Meyer, HD
    JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (02): : 600 - 609
  • [38] The multiconfiguration time-dependent Hartree method generalized to the propagation of density operators
    Raab, A
    Burghardt, I
    Meyer, HD
    JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (19): : 8759 - 8772
  • [39] A tensor network view of multilayer multiconfiguration time-dependent Hartree methods
    Larsson, Henrik R.
    MOLECULAR PHYSICS, 2024, 122 (14)
  • [40] Matrix product state formulation of the multiconfiguration time-dependent Hartree theory
    Kurashige, Yuki
    JOURNAL OF CHEMICAL PHYSICS, 2018, 149 (19):
12345