Variational Monte Carlo treatment of molecules

Hongxin Huang; Ziyi Zhong; Zexing Cao

Variational Monte Carlo treatment of molecules

Hongxin Huang^*, Ziyi Zhong, Zexing Cao

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

A novel algorithm is outlined for the variational quantum Monte Carlo treatment of molecules. The quantum Monte Carlo method is combined organically with the conventional Hartree-Fock method in the algorithm. An analytical expression of the local energy is presented. A new form of trial wavefunction and a new generator of random numbers is also used. This new algorithm is used to compute the energies of the ground states for molecules H₂, LiH, Li₂, H₂O, F₂ and the states X³B₁ and a¹ A₁ of CH₂, and calculated results show that this novel algorithm, is much superior to the usual VMC in both accuracy and statistical error.

Original language	English
Pages (from-to)	706-711
Number of pages	6
Journal	Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
Volume	13
Issue number	8
State	Published - 1997
Externally published	Yes

Keywords

Correlation function
Local energy
Quantum Monte Carlo method
Random number

Cite this

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title = "Variational Monte Carlo treatment of molecules",

abstract = "A novel algorithm is outlined for the variational quantum Monte Carlo treatment of molecules. The quantum Monte Carlo method is combined organically with the conventional Hartree-Fock method in the algorithm. An analytical expression of the local energy is presented. A new form of trial wavefunction and a new generator of random numbers is also used. This new algorithm is used to compute the energies of the ground states for molecules H2, LiH, Li2, H2O, F2 and the states X3B1 and a1 A1 of CH2, and calculated results show that this novel algorithm, is much superior to the usual VMC in both accuracy and statistical error.",

keywords = "Correlation function, Local energy, Quantum Monte Carlo method, Random number",

author = "Hongxin Huang and Ziyi Zhong and Zexing Cao",

year = "1997",

language = "英语",

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pages = "706--711",

journal = "Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica",

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TY - JOUR

T1 - Variational Monte Carlo treatment of molecules

AU - Huang, Hongxin

AU - Zhong, Ziyi

AU - Cao, Zexing

PY - 1997

Y1 - 1997

N2 - A novel algorithm is outlined for the variational quantum Monte Carlo treatment of molecules. The quantum Monte Carlo method is combined organically with the conventional Hartree-Fock method in the algorithm. An analytical expression of the local energy is presented. A new form of trial wavefunction and a new generator of random numbers is also used. This new algorithm is used to compute the energies of the ground states for molecules H2, LiH, Li2, H2O, F2 and the states X3B1 and a1 A1 of CH2, and calculated results show that this novel algorithm, is much superior to the usual VMC in both accuracy and statistical error.

AB - A novel algorithm is outlined for the variational quantum Monte Carlo treatment of molecules. The quantum Monte Carlo method is combined organically with the conventional Hartree-Fock method in the algorithm. An analytical expression of the local energy is presented. A new form of trial wavefunction and a new generator of random numbers is also used. This new algorithm is used to compute the energies of the ground states for molecules H2, LiH, Li2, H2O, F2 and the states X3B1 and a1 A1 of CH2, and calculated results show that this novel algorithm, is much superior to the usual VMC in both accuracy and statistical error.

KW - Correlation function

KW - Local energy

KW - Quantum Monte Carlo method

KW - Random number

UR - http://www.scopus.com/inward/record.url?scp=0031320170&partnerID=8YFLogxK

M3 - 文章

AN - SCOPUS:0031320170

SN - 1000-6818

VL - 13

SP - 706

EP - 711

JO - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

JF - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

IS - 8

ER -

Variational Monte Carlo treatment of molecules

Abstract

Keywords

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