Optimal basis set for electronic structure calculations in periodic systems

被引：4
|
作者：
Scandolo, S
Kohanoff, J
机构：
[1] SISSA, I-34014 Trieste, Italy
[2] INFM, I-34014 Trieste, Italy
[3] Abdus Salaam Int Ctr Theoret Phys, I-34014 Trieste, Italy
[4] Queens Univ Belfast, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland
[5] Univ Nacl San Luis, San Luis, Argentina
来源：
PHYSICAL REVIEW B | 2000年 / 62卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.62.15499
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a single (i.e., common to all points in the Brillouin zone) basis set for the expansion of the electronic orbitals. Considerations from k.p-approximation theory help to understand the efficiency of the method. The accuracy and the convergence properties of the method as a function of the optimal basis set size are analyzed for a test calculation on a 16-atom Na supercell.
引用
收藏
页码：15499 / 15504
页数：6
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