CALCULATING ATOMIC PROPERTIES USING VARIATIONAL MONTE-CARLO

被引：30

作者：

ALEXANDER, SA

COLDWELL, RL

机构：

[1] Department of Physics, University of Florida, Gainesville

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 07期

关键词：

D O I：

10.1063/1.469679

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：

Using variational Monte Carlo and the explicitly-correlated wave function forms optimized by Schmidt and Moskowitz, we compute a number of properties for the atoms He-Ne. The expectation value of the Hamiltonian using these wave functions contains between 70.0% and 99.8% of the correlation energy for the neutral atoms (17 parameters), 60.8% and 99.1% for selected cations (9 parameters), and 73.9% and 89.4% for selected anions (17 parameters). For those properties which sample the valence region, our results are in good agreement with previous calculations (where available). Because of-a defect in the wave function form, a substantial error is found in those properties which two electrons that are in close proximity. (C) 1995 American Institute of Physics.

引用

页码：2572 / 2575

页数：4

共 26 条

[1]

Coldwell R.L., Int. J. Quantum Chem., S11, (1977)

[2]

Coldwell R.L., Lowther R.E., Int. J. Quantum Chem., S12, (1978)

[3]

Coldwell R.L., Int. J. Quantum Chem., S13, (1979)

[4]

Lowther R.E., Coldwell R.L., Phys. Rev. A, 22, (1980)

[5]

Moskowitz J.W., Kalos M.H., Int. J. Quantum Chem., 20, (1981)

[6]

Moskowitz J.W., Schmidt K.E., Lee M.A., Kalos M.H., J. Chem. Phys., 76, (1982)

[7]

Umrigar C.J., Wilson K.G., Wilkins J.W., Phys. Rev. Lett., 60, (1988)

[8]

Umrigar C.J., Int. J. Quantum Chem., S23, (1989)

[9]

Sun Z., Huang S.Y., Barnett R.N., Lester W.A., J. Chem. Phys., 93, (1990)

[10]

Schmidt K.E., Moskowitz J.W., J. Chem. Phys., 93, (1990)

← 1 2 3 →