Quantum-Monte Carlo study of rovibrational states of molecular systems

被引：15
|
作者：
Prudente, FV [1 ]
Acioli, PH [1 ]
机构：
[1] Univ Brasilia, Inst Fis, BR-70910900 Brasilia, DF, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(99)00152-9
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：
A novel procedure to calculate the excited rovibrational energy levels of quantum-molecular systems based on the correlation-function quantum-Monte Carlo (CFQMC) method is proposed. The procedure utilizes rotating wavefunctions as the trial basis in the CFQMC method. We test the present methodology in two low-dimensional systems: a rotating harmonic oscillator and rotating Morse potential. Comparisons are made with numerical 'exact' results and they are shown to be accurate. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：249 / 254
页数：6
相关论文
共 50 条
  • [41] Prediction of excited states for carbon, nitrogen and oxygen systems using quantum Monte Carlo
    Fayton, Floyd, Jr.
    Gibson, Ainsley Anthony
    Harkless, John AW.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [42] Prediction of excited states for carbon, nitrogen and oxygen systems using quantum Monte Carlo
    Fayton, Floyd
    Gibson, Ainsley Anthony
    Harkless, John A. W.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 96 - 96
  • [43] Quantum Monte Carlo for the spectroscopy of core excited states
    Zubarev, Dmitry Yu.
    Lester, William A., Jr.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [44] Markov chain Monte Carlo estimation of quantum states
    DiGuglielmo, James
    Messenger, Chris
    Fiurasek, Jaromir
    Hage, Boris
    Samblowski, Aiko
    Schmidt, Tabea
    Schnabel, Roman
    PHYSICAL REVIEW A, 2009, 79 (03):
  • [45] Quantum Monte Carlo studies of bound and unbound states
    Nollett, K. M.
    EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 2007, 150 (1): : 155 - 160
  • [46] Projector quantum Monte Carlo with matrix product states
    Wouters, Sebastian
    Verstichel, Brecht
    Van Neck, Dimitri
    Chan, Garnet Kin-Lic
    PHYSICAL REVIEW B, 2014, 90 (04):
  • [47] Quantum Monte Carlo for excited states in complex environments
    Filippi, Claudia
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [48] Lattice Monte Carlo for quantum Hall states on a torus
    Wang, Jie
    Geraedts, Scott D.
    Rezayi, E. H.
    Haldane, F. D. M.
    PHYSICAL REVIEW B, 2019, 99 (12)
  • [49] Quantum Monte Carlo calculations for ground and excited states
    Needs, RJ
    Kent, PRC
    Porter, AR
    Towler, MD
    Rajagopal, G
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 86 (02) : 218 - 225
  • [50] Quantum Monte Carlo studies of bound and unbound states
    K. M. Nollett
    The European Physical Journal Special Topics, 2007, 150 : 155 - 160
12345