Pseudopotential approximation in van derWaals density functional calculations

被引：19

作者：

Hamada, Ikutaro ^{[1
]}

Yanagisawa, Susumu ^{[2
]}

机构：

[1] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] Univ Ryukyus, Fac Sci, Dept Phys & Earth Sci, Okinawa 9030213, Japan

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 15期

关键词：

GRAPHITE;

D O I：

10.1103/PhysRevB.84.153104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We examine the effect of pseudopotentials (PPs) in the van der Waals density functional (vdW-DF) calculations on geometries, binding energies, and electronic structures. It turns out that the binding distance is slightly underestimated with PPs generated with the generalized gradient approximation (GGA), whereas the binding energy is overestimated compared with that obtained using vdW-DF PPs. On the other hand, the electronic structures obtained with vdW-DF are essentially the same as that with GGA regardless of PPs used. Our results validate previous non-self-consistent vdW-DF studies, which employ geometry optimized with vdW-DF, while the electronic structure is calculated with GGA.

引用

页数：4

共 22 条

[11] Van der Waals density functionals applied to solids [J].

Klimes, Jiri ;

Bowler, David R. ;

Michaelides, Angelos .

PHYSICAL REVIEW B, 2011, 83 (19)

[12] A density functional for sparse matter [J].

Langreth, D. C. ;

Lundqvist, B. I. ;

Chakarova-Kack, S. D. ;

Cooper, V. R. ;

Dion, M. ;

Hyldgaard, P. ;

Kelkkanen, A. ;

Kleis, J. ;

Kong, Lingzhu ;

Li, Shen ;

Moses, P. G. ;

Murray, E. ;

Puzder, A. ;

Rydberg, H. ;

Schroder, E. ;

Thonhauser, T. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (08)

[13] Higher-accuracy van der Waals density functional [J].

Lee, Kyuho ;

Murray, Eamonn D. ;

Kong, Lingzhu ;

Lundqvist, Bengt I. ;

Langreth, David C. .

PHYSICAL REVIEW B, 2010, 82 (08)

[14] Renormalization of molecular electronic levels at metal-molecule interfaces [J].

Neaton, J. B. ;

Hybertsen, Mark S. ;

Louie, Steven G. .

PHYSICAL REVIEW LETTERS, 2006, 97 (21)

[15] Quasiparticle energies for large molecules: A tight-binding-based Green's-function approach [J].

Niehaus, TA ;

Rohlfing, M ;

Della Sala, F ;

Di Carlo, A ;

Frauenheim, T .

PHYSICAL REVIEW A, 2005, 71 (02)

[16]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[17] Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes [J].

Roman-Perez, Guillermo ;

Soler, Jose M. .

PHYSICAL REVIEW LETTERS, 2009, 103 (09)

[18] The SIESTA method for ab initio order-N materials simulation [J].

Soler, JM ;

Artacho, E ;

Gale, JD ;

García, A ;

Junquera, J ;

Ordejón, P ;

Sánchez-Portal, D .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2745-2779

[19] Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond [J].

Thonhauser, T. ;

Cooper, Valentino R. ;

Li, Shen ;

Puzder, Aaron ;

Hyldgaard, Per ;

Langreth, David C. .

PHYSICAL REVIEW B, 2007, 76 (12)

[20] EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].

TROULLIER, N ;

MARTINS, JL .

PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006

← 1 2 3 →