TOMBO: All-electron mixed-basis approach to condensed matter physics
TOMBO: All-electron mixed-basis approach to condensed matter physics
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DOI：
10.1016/j.cpc.2014.11.012
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发表时间：
2015-04-01
影响因子：
6.3
通讯作者：
Ohno, Kaoru
中科院分区：
文献类型：
--
作者：
Ono, Shota;Noguchi, Yoshifumi;Ohno, Kaoru
TOMBO是一个基于密度泛函理论的计算系统电子结构的计算机代码，该系统由核心和价电子和原子核组成。它基于全电子混合基方法，其中Kohn-Sham（KS）波函数由平面波和原子轨道的线性组合表示。这种方法可以描述空间局域和扩展轨道，这使我们能够执行全电子计算，从孤立的集群周期性晶体的高精度。本文介绍了全电子混合基方法的理论，以及在TOMBO的输入变量和基准测试。文中还提出了加速求解KS方程所需计算时间的算法。(C)2014爱思唯尔有限公司版权所有。
TOMBO is a computer code for calculating the electronic structure of systems that consist both of core and valence electrons and nuclei, based on density-functional theory. It is based on an all-electron mixed-basis approach, in which the Kohn-Sham (KS) wave function is expressed by a linear combination of plane-waves and atomic-orbitals. This approach can describe both spatially localized and extended orbitals, which enables us to perform all-electron calculations with high accuracy from isolated clusters to periodic crystals. The present paper describes a theory of the all-electron mixed-basis approach, as well as input variables and benchmark tests in TOMBO. The algorithm for accelerating the computational time that is needed to solve the KS equation is also presented. (C) 2014 Elsevier B.V. All rights reserved.