Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas

被引：31

作者：

Nekovee, M

Foulkes, WMC

Needs, RJ

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2BZ, England

[2] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 87卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.87.036401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n(xc), the exchange-correlation energy density e(xc), and the total exchange-correlation energy E-xc of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to e(xc) contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.

引用

页码：36401 / 1

页数：4

共 26 条

[1] A new inhomogeneity parameter in density-functional theory
Becke, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (06) : 2092 - 2098
[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[4] BUIJSE MA, 1995, DENSITY FUNCTIONAL T
[5] 4RTH-ORDER GRADIENT CORRECTIONS TO THE EXCHANGE-ONLY ENERGY FUNCTIONAL IMPORTANCE OF DEL(2)N CONTRIBUTIONS
ENGEL, E
VOSKO, SH
[J]. PHYSICAL REVIEW B, 1994, 50 (15) : 10498 - 10505
[6] Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions
Fraser, LM
Foulkes, WMC
Rajagopal, G
Needs, RJ
Kenny, SD
Williamson, AJ
[J]. PHYSICAL REVIEW B, 1996, 53 (04) : 1814 - 1832
[7] Hammond B. L., 1994, MONTE CARLO METHODS, DOI DOI 10.1142/1170
[8] INHOMOGENEOUS ELECTRON-GAS
RAJAGOPAL, AK
CALLAWAY, J
[J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
[9] Quantum Monte Carlo investigation of exchange and correlation in silicon
Hood, RQ
Chou, MY
Williamson, AJ
Rajagopal, G
Needs, RJ
Foulkes, WMC
[J]. PHYSICAL REVIEW LETTERS, 1997, 78 (17) : 3350 - 3353
[10] Two-dimensional limit of exchange-correlation energy functional approximations
Kim, YH
Lee, IH
Nagaraja, S
Leburton, JP
Hood, RQ
Martin, RM
[J]. PHYSICAL REVIEW B, 2000, 61 (08): : 5202 - 5211

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