Scalar-relativistic linear combinations of Gaussian-type-orbitals technique for crystalline solids

被引：28

作者：

Boettger, JC ^{[1
]}

机构：

[1] Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.57.8743

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The first nonperturbative implementation of scalar relativity in an all-electron linear combinations of Gaussian-type-orbitals methodology for crystalline solids is reported. Test calculations on fee gold yield bulk and one-electron properties that are indistinguishable from results obtained with other all-electron, scalar-relativistic density-functional techniques. This development paves the way for joint cluster and crystalline calculations on heavy-atom systems using a single all-electron, full-potential technique. [S0163-1829(98)04212-X].

引用

页码：8743 / 8746

页数：4

共 27 条

[21] Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals [J].

Mehl, MJ ;

Papaconstantopoulos, DA .

PHYSICAL REVIEW B, 1996, 54 (07) :4519-4530

[22] CONFORMATIONAL EFFECTS IN ORGANOPOLYSILANES - A 1ST-PRINCIPLES APPROACH [J].

MINTMIRE, JW .

PHYSICAL REVIEW B, 1989, 39 (18) :13350-13357

[23] INHOMOGENEOUS RELATIVISTIC ELECTRON-SYSTEMS - A DENSITY-FUNCTIONAL FORMALISM [J].

RAMANA, MV ;

RAJAGOPAL, AK .

ADVANCES IN CHEMICAL PHYSICS, 1983, 54 :231-302

[24]

ROSCH N, 1992, J CHEM PHYS, V96, P6322

[25]

ROSCH N, 1996, RECENT DEV APPL MODE, P497

[26] TOTAL ENERGY AND BAND-STRUCTURE OF THE 3D, 4D, AND 5D METALS [J].

SIGALAS, M ;

PAPACONSTANTOPOULOS, DA ;

BACALIS, NC .

PHYSICAL REVIEW B, 1992, 45 (11) :5777-5783

[27] IMPROVED PAULI HAMILTONIAN FOR LOCAL-POTENTIAL PROBLEMS [J].

WOOD, JH ;

BORING, AM .

PHYSICAL REVIEW B, 1978, 18 (06) :2701-2711

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