Green's function method for elimination of the spurious multipole interaction in the surface/interface slab model

被引：74

作者：

Hamada, Ikutaro ^{[1
]}

Otani, Minoru ^{[2
]}

Sugino, Osamu ^{[3
]}

Morikawa, Yoshitada ^{[2
,4
]}

机构：

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

[2] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan

[3] Univ Tokyo, Inst Solid State Phys, Chiba 2778581, Japan

[4] Osaka Univ, ISIR, Osaka 5670047, Japan

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 16期

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; PSEUDOPOTENTIALS; WORK;

D O I：

10.1103/PhysRevB.80.165411

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

When modeling a surface/interface using a slab geometry that imposes the periodic boundary condition, there are spurious dipole and higher-order multipole interactions with the image slabs. Here, we show that the effective screening medium (ESM) method [M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006)] can deal with such electrostatic issues rigorously in a slab calculation. After benchmark calculations for a hypothetical water layer, we show that there is an error in the total energy caused by the multipole interaction, but this can be treated efficiently using the ESM method. The accurate treatment of the electrostatic interaction is essential for performing large-scale surface/interface calculations.

引用

页数：7

共 43 条

[1] The SIESTA method;: developments and applicability [J].

Artacho, Emilio ;

Anglada, E. ;

Dieguez, O. ;

Gale, J. D. ;

Garcia, A. ;

Junquera, J. ;

Martin, R. M. ;

Ordejon, P. ;

Pruneda, J. M. ;

Sanchez-Portal, D. ;

Soler, J. M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (06)

[2] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[3] Real-space mesh techniques in density-functional theory [J].

Beck, TL .

REVIEWS OF MODERN PHYSICS, 2000, 72 (04) :1041-1080

[4] Dipole correction for surface supercell calculations [J].

Bengtsson, L .

PHYSICAL REVIEW B, 1999, 59 (19) :12301-12304

[5] LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS WITH MULTIGRID ACCELERATION [J].

BRIGGS, EL ;

SULLIVAN, DJ ;

BERNHOLC, J .

PHYSICAL REVIEW B, 1995, 52 (08) :R5471-R5474

[6]

Briggs William L., 2000, A multigrid tutorial

[7] FINITE-DIFFERENCE-PSEUDOPOTENTIAL METHOD - ELECTRONIC-STRUCTURE CALCULATIONS WITHOUT A BASIS [J].

CHELIKOWSKY, JR ;

TROULLIER, N ;

SAAD, Y .

PHYSICAL REVIEW LETTERS, 1994, 72 (08) :1240-1243

[8]

*CRC, 2008, CRC HDB CHEM PHYS

[9] Electrostatics in periodic boundary conditions and real-space corrections [J].

Dabo, Ismaila ;

Kozinsky, Boris ;

Singh-Miller, Nicholas E. ;

Marzari, Nicola .

PHYSICAL REVIEW B, 2008, 77 (11)

[10] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].

DAVIDSON, ER .

JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94

← 1 2 3 4 5 →