Wavefunction methods in electronic-structure theory of solids

被引:46
作者
Fulde, P [1 ]
机构
[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
关键词
D O I
10.1080/00018730110116371
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The electronic-structure theory of solids is presently dominated by density-functional methods which avoid calculations of the many-body wavefunction, and instead compute directly properties of the ground state. We argue that methods which determine the many-electron wavefunctions should receive particular attention in the future. A survey is given of our present knowledge of how to calculate these wavefunctions for a solid. The accuracy we envisage compares with the one obtainable for small molecules when applying quantum-chemical methods.
引用
收藏
页码:909 / 948
页数:40
相关论文
共 125 条
[1]   Correlated ab initio calculations for ground-state properties of II-VI semiconductors [J].
Albrecht, M ;
Paulus, B ;
Stoll, H .
PHYSICAL REVIEW B, 1997, 56 (12) :7339-7347
[2]   Local-orbital-based correlated ab initio band structure calculations in insulating solids: LiF [J].
Albrecht, M .
THEORETICAL CHEMISTRY ACCOUNTS, 2002, 107 (02) :71-79
[3]   BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].
ANISIMOV, VI ;
ZAANEN, J ;
ANDERSEN, OK .
PHYSICAL REVIEW B, 1991, 44 (03) :943-954
[4]  
[Anonymous], 1969, Advancesin Chemical Physics
[5]   THEORY OF SUPERCONDUCTIVITY [J].
BARDEEN, J ;
COOPER, LN ;
SCHRIEFFER, JR .
PHYSICAL REVIEW, 1957, 108 (05) :1175-1204
[6]   DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529
[7]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[8]   APPLICATION OF PROJECTION TECHNIQUES TO THE ELECTRON CORRELATION-PROBLEM [J].
BECKER, KW ;
FULDE, P .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (07) :4223-4228
[9]   AB-INITIO ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR ELEMENTS OF GROUPS 13-17 [J].
BERGNER, A ;
DOLG, M ;
KUCHLE, W ;
STOLL, H ;
PREUSS, H .
MOLECULAR PHYSICS, 1993, 80 (06) :1431-1441
[10]   EFFECT OF A REPULSIVE CORE IN THE THEORY OF COMPLEX NUCLEI [J].
BETHE, HA ;
GOLDSTONE, J .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1957, 238 (1215) :551-567