Ab initio calculations in a uniform magnetic field using periodic supercells -: art. no. 186402

被引：20

作者：

Cai, W ^{[1
]}

Galli, G ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 18期

关键词：

D O I：

10.1103/PhysRevLett.92.186402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

引用

页码：186402 / 1

页数：4

共 50 条

[1] Electronic structure calculations in a uniform magnetic field using periodic supercells
Lee, Eunseok
Cai, Wei
Galli, Giulia A.
JOURNAL OF COMPUTATIONAL PHYSICS, 2007, 226 (02) : 1310 - 1331
[2] Improving the convergence of defect calculations in supercells:: An ab initio study of the neutral silicon vacancy -: art. no. 075204
Probert, MIJ
Payne, MC
PHYSICAL REVIEW B, 2003, 67 (07)
[3] Pulling monatomic gold wires with single molecules:: An ab initio simulation -: art. no. 186402
Krüger, D
Fuchs, H
Rousseau, R
Marx, D
Parrinello, M
PHYSICAL REVIEW LETTERS, 2002, 89 (18)
[4] Ab initio calculations of excitons in GaN -: art. no. 035204
Laskowski, R
Christensen, NE
Santi, G
Ambrosch-Draxl, C
PHYSICAL REVIEW B, 2005, 72 (03):
[5] Ab initio calculations of the hydrogen bond -: art. no. 235101
Barbiellini, B
Shukla, A
PHYSICAL REVIEW B, 2002, 66 (23): : 1 - 5
[6] Half-metallic ferromagnets for magnetic tunnel junctions by ab initio calculations -: art. no. 174428
Mavropoulos, P
Lezaic, M
Blügel, S
PHYSICAL REVIEW B, 2005, 72 (17)
[7] Crystal-field splitting for low symmetry systems in ab initio calculations -: art. no. 245114
Streltsov, SV
Mylnikova, AS
Shorikov, AO
Pchelkina, ZV
Khomskii, DI
Anisimov, VI
PHYSICAL REVIEW B, 2005, 71 (24)
[8] Ab initio phonon calculations for the layered compound TiOCl -: art. no. 180409
Pisani, L
Valentí, R
PHYSICAL REVIEW B, 2005, 71 (18)
[9] Ab initio calculations of superconductivity in palladium under pressure -: art. no. 012515
Takezawa, T
Nagara, H
Suzuki, N
PHYSICAL REVIEW B, 2005, 71 (01):
[10] Projection method for rapid ab initio calculations of metals -: art. no. 205105
Kenoufi, A
Polonyi, J
PHYSICAL REVIEW B, 2004, 70 (20) : 205105 - 1

← 1 2 3 4 5 →