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
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
收藏
页码:186402 / 1
页数:4
相关论文
共 19 条
[1]   GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS [J].
BARONI, S ;
GIANNOZZI, P ;
TESTA, A .
PHYSICAL REVIEW LETTERS, 1987, 58 (18) :1861-1864
[2]  
BONEV S, IN PRESS PHYS REV B
[3]  
BROWN E, 1964, PHYS REV, V133, P1038
[4]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[5]   Magnetic field dependence of the low-energy spectrum of a two-electron quantum dot [J].
Creffield, CE ;
Jefferson, JH ;
Sarkar, S ;
Tipton, DLJ .
PHYSICAL REVIEW B, 2000, 62 (11) :7249-7256
[6]   Hydrogen molecule in magnetic fields: The ground states of the Sigma manifold of the parallel configuration [J].
Detmer, T ;
Schmelcher, P ;
Diakonos, FK ;
Cederbaum, LS .
PHYSICAL REVIEW A, 1997, 56 (03) :1825-1838
[7]   Ab initio simulations of compressed liquid deuterium [J].
Galli, G ;
Hood, RQ ;
Hazi, AU ;
Gygi, F .
PHYSICAL REVIEW B, 2000, 61 (02) :909-912
[8]  
Hirth J. P., 1982, THEORY DISLOCATIONS
[9]  
Landau LD, 1977, QUANTUM MECH
[10]  
Martin R.M., 2003, ELECT STRUCTURE BASI