Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach

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	Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach
	T. H. Zhu; W. Pan; W. T. Yang
	1996
发表期刊	Physical Review B
ISSN	1098-0121
卷号	53 期号:19 页码:12713-12724
摘要	The first-principles divide-and-conquer density-functional approach has been extended to solid-state systems. The method has the following features. (1) It divides a periodic solid-state system into equivalent primitive cells and further divides each cell into subsystems. The electron density of each subsystem is determined through the local representation of the one-electron Hamiltonian and used to form the total density per primitive cell. The method calculates the electronic structure of solids without involving the reciprocal space and its associated band structure. (2) It uses numerical atomic orbitals as basis functions with great variational flexibility. The Hamiltonian and other matrix elements are evaluated by numerical integration without any shape approximation to the effective one-electron potential. (3) This method, based on real space partition, can be applied to extended solid-state systems without translational symmetry, such as defects and surface chemisorption. As the first step, we have applied and tested the method to the electronic structure calculations of various crystalline solids: metallic lithium and copper, ionic sodium chloride, and covalent diamond and silicon. The self-consistently computed cohesive energies, structural properties, and density of states are in good agreement with those from the local-density approximation band-structure calculations and experimental results.
部门归属	acad sinica,inst solid state phys,hefei 230031,peoples r china. acad sinica,int ctr mat phys,shenyang 110015,peoples r china.;zhu, th (reprint author), duke univ,dept chem,durham,nc 27708, usa
关键词	Electronic-structure Calculations Band-structure Calculations Total-energy Calculations Local-density Formalism Tin-orbital Method Ground-state Numerical-integration Polyatomic-molecules Linear-combination Elemental Copper
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/38519
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T. H. Zhu,W. Pan,W. T. Yang. Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach[J]. Physical Review B,1996,53(19):12713-12724.
APA	T. H. Zhu,W. Pan,&W. T. Yang.(1996).Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach.Physical Review B,53(19),12713-12724.
MLA	T. H. Zhu,et al."Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach".Physical Review B 53.19(1996):12713-12724.