AB INITIO CALCULATIONS OF THE STRUCTURE AND PROPERTIES OF LARGE ATOMIC CLUSTERS

被引：27
|
作者：
Jones, R. [1 ]
机构：
[1] Univ Exeter, Dept Phys, Exeter EX4 4QL, Devon, England
来源：
MOLECULAR SIMULATION | 1989年 / 4卷 / 1-3期
关键词：
Ab Initio Calculations; cluster methods; defects in solids;
D O I：
10.1080/08927028908021968
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A discussion is given of the problems involved in computing the total energy, using local density functional methods, of a cluster of atoms with a real space basis set of Gaussian orbitals. Particular attention is given to the methods used to evaluate the Hartree and exhange-correlation energies and their potentials. Several applications are described: molecular structures and properties, the bond lengths and dynamic properties of bulk silicon and diamond, the local vibratory mode of carbon in silicon, and the structures of H and H related complexes in diamond and gallium arsenide.
引用
收藏
页码：113 / 120
页数：8
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