Efficient, long-range correlation from occupied wave functions only

被引：8

作者：

Gould, Tim ^{[1
]}

Dobson, John F. ^{[1
]}

机构：

[1] Griffith Univ, Queensland Micro & Nanotechnol Ctr, Nathan, Qld 4111, Australia

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 24期

关键词：

DENSITY FUNCTIONALS; ENERGY;

D O I：

10.1103/PhysRevB.84.241108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Via continuum mechanics [J. Tao, X. Gao, G. Vignale, and I. V. Tokatly, Phys. Rev. Lett. 103, 086401 (2009)] with direct random phase approximation (dRPA) screening, we develop a numerically efficient general-geometry electronic exchange-correlation energy functional. It gives correct asymptotic power laws for dispersion interactions between insulators or metals. As a numerical example we obtain the full binding energy curves (epsilon) over bar (D) for parallel metal slabs of small but finite thickness: At all separations D our (epsilon) over bar (D) agrees better with full dRPA correlation calculations than does the local density approximation, while being much more efficient than full dRPA correlation.

引用

页数：5

共 36 条

[1] Nanoscale van der Waals interactions [J].

Cole, Milton W. ;

Velegol, Darrell ;

Kim, Hye-Young ;

Lucas, Amand A. .

MOLECULAR SIMULATION, 2009, 35 (10-11) :849-866

[2] Van der Waals density functional for general geometries -: art. no. 246401 [J].

Dion, M ;

Rydberg, H ;

Schröder, E ;

Langreth, DC ;

Lundqvist, BI .

PHYSICAL REVIEW LETTERS, 2004, 92 (24) :246401-1

[3] Asymptotics of the dispersion interaction: Analytic benchmarks for van der Waals energy functionals [J].

Dobson, JF ;

White, A ;

Rubio, A .

PHYSICAL REVIEW LETTERS, 2006, 96 (07)

[4] Testing the local density approximation with energy-versus-separation curves of jellium slab pairs [J].

Dobson, JF ;

Wang, J .

PHYSICAL REVIEW B, 2004, 69 (23) :235104-1

[5] Successful test of a seamless van der Waals density functional [J].

Dobson, JF ;

Wang, J .

PHYSICAL REVIEW LETTERS, 1999, 82 (10) :2123-2126

[6] HARMONIC-POTENTIAL THEOREM - IMPLICATIONS FOR APPROXIMATE MANY-BODY THEORIES [J].

DOBSON, JF .

PHYSICAL REVIEW LETTERS, 1994, 73 (16) :2244-2247

[7] van der Waals interactions between thin metallic wires and layers [J].

Drummond, N. D. ;

Needs, R. J. .

PHYSICAL REVIEW LETTERS, 2007, 99 (16)

[8] A Parameter-Free Density Functional That Works for Noncovalent Interactions [J].

Eshuis, Henk ;

Furche, Filipp .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2011, 2 (09) :983-989

[9] Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration [J].

Eshuis, Henk ;

Yarkony, Julian ;

Furche, Filipp .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (23)

[10] Long range interactions in nanoscale science [J].

French, Roger H. ;

Parsegian, V. Adrian ;

Podgornik, Rudolf ;

Rajter, Rick F. ;

Jagota, Anand ;

Luo, Jian ;

Asthagiri, Dilip ;

Chaudhury, Manoj K. ;

Chiang, Yet-ming ;

Granick, Steve ;

Kalinin, Sergei ;

Kardar, Mehran ;

Kjellander, Roland ;

Langreth, David C. ;

Lewis, Jennifer ;

Lustig, Steve ;

Wesolowski, David ;

Wettlaufer, John S. ;

Ching, Wai-Yim ;

Finnis, Mike ;

Houlihan, Frank ;

von Lilienfeld, O. Anatole ;

van Oss, Carel Jan ;

Zemb, Thomas .

REVIEWS OF MODERN PHYSICS, 2010, 82 (02) :1887-1944

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