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

[1]

[Anonymous], NIST CHEM WEBBOOK

[2] LATTICE CONSTANTS OF GRAPHITE AT LOW TEMPERATURES [J].

BASKIN, Y ;

MEYER, L .

PHYSICAL REVIEW, 1955, 100 (02) :544-544

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] Van der Waals density functional: An appropriate exchange functional [J].

Cooper, Valentino R. .

PHYSICAL REVIEW B, 2010, 81 (16)

[5] 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

[6] Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method [J].

Enkovaara, J. ;

Rostgaard, C. ;

Mortensen, J. J. ;

Chen, J. ;

Dulak, M. ;

Ferrighi, L. ;

Gavnholt, J. ;

Glinsvad, C. ;

Haikola, V. ;

Hansen, H. A. ;

Kristoffersen, H. H. ;

Kuisma, M. ;

Larsen, A. H. ;

Lehtovaara, L. ;

Ljungberg, M. ;

Lopez-Acevedo, O. ;

Moses, P. G. ;

Ojanen, J. ;

Olsen, T. ;

Petzold, V. ;

Romero, N. A. ;

Stausholm-Moller, J. ;

Strange, M. ;

Tritsaris, G. A. ;

Vanin, M. ;

Walter, M. ;

Hammer, B. ;

Hakkinen, H. ;

Madsen, G. K. H. ;

Nieminen, R. M. ;

Norskov, J. K. ;

Puska, M. ;

Rantala, T. T. ;

Schiotz, J. ;

Thygesen, K. S. ;

Jacobsen, K. W. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (25)

[7] ADSORPTION AND SCANNING-TUNNELING-MICROSCOPE IMAGING OF BENZENE ON GRAPHITE AND MOS2 [J].

FISHER, AJ ;

BLOCHL, PE .

PHYSICAL REVIEW LETTERS, 1993, 70 (21) :3263-3266

[8] Linear-scaling self-consistent implementation of the van der Waals density functional [J].

Gulans, Andris ;

Puska, Martti J. ;

Nieminen, Risto M. .

PHYSICAL REVIEW B, 2009, 79 (20)

[9] Adsorption of C60 on Au(111) revisited: A van der Waals density functional study [J].

Hamada, Ikutaro ;

Tsukada, Masaru .

PHYSICAL REVIEW B, 2011, 83 (24)

[10] Comparative van der Waals density-functional study of graphene on metal surfaces [J].

Hamada, Ikutaro ;

Otani, Minoru .

PHYSICAL REVIEW B, 2010, 82 (15)

← 1 2 3 →