Quantum Monte Carlo study of low-lying electronic states and thermochemistry of small molecules

被引:0
|
作者
Zhang, Zhiyong [1 ]
Lawson, John [2 ]
Jaffe, Richard L. [2 ]
Umrigar, Cyrus J. [3 ]
Toulouse, Julien [4 ,5 ]
机构
[1] NASA, Ames Res Ctr, Eloret Corp, Stanford, CA 94305 USA
[2] NASA, Ames Res Ctr, Nanotechnol Branch, Moffett Field, CA 94035 USA
[3] Cornell Univ, Atom & Solid State Phys Lab, Ithaca, NY 14853 USA
[4] CNRS, F-75005 Paris, France
[5] Univ Paris 06, Theoret Chem Lab, F-75005 Paris, France
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
343-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer
    Matxain, Jon M.
    Rezabal, Elixabete
    Lopez, Xabier
    Ugalde, Jesus M.
    Gagliardi, Laura
    JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (19):
  • [2] Jastrow correlated and quantum Monte Carlo calculations for the low-lying states of the carbon atom
    Maldonado, P.
    Sarsa, A.
    Buendia, E.
    Galvez, F. J.
    JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (13):
  • [3] Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene
    Barborini, Matteo
    Sorella, Sandro
    Guidoni, Leonardo
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (04) : 1260 - 1269
  • [4] On the energies of low-lying excited electronic states of molecules
    Gidopoulos, N
    Glushkov, VN
    Wilson, S
    PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2001, 457 (2011): : 1657 - 1674
  • [5] Low-lying Adiabatic Electronic States of NO: a QMC Study
    Giannelli, Luigi
    Amovilli, Claudio
    CROATICA CHEMICA ACTA, 2013, 86 (04) : 477 - 484
  • [6] An efficient Monte Carlo approach to low-lying excitations of quantum spin chains
    Yamamoto, S
    INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 1997, 8 (03): : 609 - 634
  • [7] Theoretical study on the low-lying electronic states of InN
    Theodorakopoulos, Giannoula
    Petsalakis, Ioannis D.
    CHEMICAL PHYSICS LETTERS, 2006, 423 (4-6) : 445 - 449
  • [8] PERTURBATION STUDY OF LOW-LYING SIO ELECTRONIC STATES
    FIELD, RW
    LAGERQVIST, A
    RENHORN, I
    JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (02): : 868 - 869
  • [9] A MULTICONFIGURATIONAL STUDY OF LOW-LYING ELECTRONIC STATES OF KO
    SERRANOANDRES, L
    DEMERAS, AS
    POUAMERIGO, R
    NEBOTGIL, I
    CHEMICAL PHYSICS, 1992, 162 (2-3) : 321 - 334
  • [10] MRDCI Study of the Low-Lying Electronic States of PbSi
    Chakrabarti, Susmita
    Samanta, Pabitra Narayan
    Das, Kalyan Kumar
    JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (44): : 12331 - 12339