Combined diffusion quantum Monte Carlo-vibrational self-consistent field (DQMC-VSCF) method for excited vibrational states of large polyatomic systems

被引：11

作者：

Broude, S

Jung, JO

Gerber, RB ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Fritz Haber Res Ctr, IL-91904 Jerusalem, Israel

[3] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 299卷 / 05期

基金：

以色列科学基金会;

关键词：

D O I：

10.1016/S0009-2614(98)01296-2

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：

Diffusion quantum Monte Carlo (DQMC) is a powerful method for calculating the vibrational ground state of large systems but is inapplicable in general for excited states. We propose a general method for excited states, based on combining DQMC with the approximate vibrational self-consistent field (VSCF) approach; the latter is used to obtain the nodes of the excited state wavefunctions. The combined DQMC-VSCF is approximate but found high accuracy in test calculations of Ar-3. DQMC-VSCF is also applied to collective mode excitations of Ar-13. The method provides full spectroscopic assignment for the computed excited states through VSCF. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：437 / 442

页数：6

共 31 条

[1] QUANTUM CHEMISTRY BY RANDOM-WALK - H2P,H+3D3H1A'1,H-23-SIGMA+U,H-41-SIGMA+G,BE1S [J].