A COMPARATIVE-STUDY OF TIME-DEPENDENT QUANTUM-MECHANICAL WAVE PACKET EVOLUTION METHODS

被引：72
作者：
TRUONG, TN
TANNER, JJ
BALA, P
MCCAMMON, JA
KOURI, DJ
LESYNG, B
HOFFMAN, DK
机构：
[1] UNIV HOUSTON,DEPT PHYS,HOUSTON,TX 77204
[2] UNIV WARSAW,DEPT BIOPHYS,PL-02089 WARSAW,POLAND
[3] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
[4] IOWA STATE UNIV SCI & TECHNOL,AMES LAB,AMES,IA 50011
[5] NICHOLAS COPERNICUS UNIV,INST PHYS,PL-87100 TORUN,POLAND
来源：
JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 03期
关键词：
D O I：
10.1063/1.462870
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 present a detailed comparison of the efficiency and accuracy of the second- and third-order split operator methods, a time dependent modified Cayley method, and the Chebychev polynomial expansion method for solving the time dependent Schrodinger equation in the one-dimensional double well potential energy function. We also examine the efficiency and accuracy of the split operator and modified Cayley methods for the imaginary time propagation.
引用
收藏
页码：2077 / 2084
页数：8
相关论文
共 95 条
[31]   THE DYNAMICS OF H-2 DISSOCIATION ON NI(100) - A QUANTUM-MECHANICAL STUDY OF A RESTRICTED TWO-DIMENSIONAL MODEL [J].
JACKSON, B ;
METIU, H .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :1026-1035
[32]  
JACKSON B, 1986, J CHEM PHYS, V85, P4192
[33]  
JACKSON BB, IN PRESS
[34]   RAMAN EMISSION AS A PROBE FOR PHOTODISSOCIATION DYNAMICS [J].
JACON, M ;
ATABEK, O ;
LEFORESTIER, C .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (03) :1585-1595
[35]   ABINITIO STUDY OF PROTON-TRANSFER IN [H3N-H-NH3]+ AND [H3N-H-OH2]+ [J].
JAROSZEWSKI, L ;
LESYNG, B ;
TANNER, JJ ;
MCCAMMON, JA .
CHEMICAL PHYSICS LETTERS, 1990, 175 (04) :282-288
[36]   TIME-DEPENDENT CALCULATION OF THE ABSORPTION-SPECTRUM OF A PHOTODISSOCIATING SYSTEM WITH 2 INTERACTING EXCITED ELECTRONIC STATES [J].
JIANG, XP ;
HEATHER, R ;
METIU, H .
JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (05) :2555-2569
[37]   TIME-DEPENDENT WAVE-PACKET METHOD FOR THE COMPLETE DETERMINATION OF S-MATRIX ELEMENTS FOR REACTIVE MOLECULAR-COLLISIONS IN 3 DIMENSIONS [J].
JUDSON, RS ;
KOURI, DJ ;
NEUHAUSER, D ;
BAER, M .
PHYSICAL REVIEW A, 1990, 42 (01) :351-366
[38]   A COMPARISON OF 3 TIME-DEPENDENT WAVE PACKET METHODS FOR CALCULATING ELECTRON ATOM ELASTIC-SCATTERING CROSS-SECTIONS [J].
JUDSON, RS ;
MCGARRAH, DB ;
SHARAFEDDIN, OA ;
KOURI, DJ ;
HOFFMAN, DK .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (05) :3577-3585
[39]   A FOURIER METHOD SOLUTION FOR THE TIME-DEPENDENT SCHRODINGER-EQUATION AS A TOOL IN MOLECULAR-DYNAMICS [J].
KOSLOFF, D ;
KOSLOFF, R .
JOURNAL OF COMPUTATIONAL PHYSICS, 1983, 52 (01) :35-53
[40]   A FOURIER METHOD SOLUTION FOR THE TIME-DEPENDENT SCHRODINGER-EQUATION - A STUDY OF THE REACTION H++H-2, D++HD, AND D++H-2 [J].
KOSLOFF, R ;
KOSLOFF, D .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (04) :1823-1833
12345678910