A COMPARISON OF TECHNIQUES FOR EMBEDDING DEFECT CLUSTER CALCULATIONS

被引:5
作者
FISHER, AJ [1 ]
机构
[1] HARWELL LAB,DIV THEORET PHYS,DIDCOT OX11 0RA,OXON,ENGLAND
来源
THEORETICA CHIMICA ACTA | 1987年 / 72卷 / 04期
关键词
D O I
10.1007/BF00529036
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
引用
收藏
页码:319 / 324
页数:6
相关论文
共 14 条
[1]   RECURSION, NONORTHOGONAL BASIS VECTORS, AND THE COMPUTATION OF ELECTRONIC-PROPERTIES [J].
BALLENTINE, LE ;
KOLAR, M .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1986, 19 (07) :981-993
[2]   THE LCAO APPROACH TO THE EMBEDDING PROBLEM [J].
BARAFF, GA ;
SCHLUTER, M .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1986, 19 (22) :4383-4391
[3]   AN IMPROVED PERIPHERAL ORBITAL METHOD FOR CALCULATING THE ELECTRONIC-STRUCTURE OF COMPLEX-SYSTEMS WITH A LOCALIZED BASIS [J].
LODGE, KW .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1986, 19 (02) :151-160
[4]   NEW LOCALIZED-ORBITAL METHOD FOR CALCULATING THE ELECTRONIC-STRUCTURE OF MOLECULES AND SOLIDS - COVALENT SEMICONDUCTORS [J].
LOUIE, SG .
PHYSICAL REVIEW B, 1980, 22 (04) :1933-1945
[5]  
LOUIE SG, 1982, PHYS REV B, V26, P5933
[6]  
LOWDIN PO, 1951, J CHEM PHYS, V19, P1396
[7]   INTERACTION OF MAGNETIC-IMPURITIES IN CU AND AG [J].
OSWALD, A ;
ZELLER, R ;
BRASPENNING, PJ ;
DEDERICHS, PH .
JOURNAL OF PHYSICS F-METAL PHYSICS, 1985, 15 (01) :193-212
[8]   COMPARISON OF DIFFERENT APPROACHES TO THE STUDY OF LOCAL DEFECTS IN CRYSTALS .1. THEORETICAL CONSIDERATIONS AND COMPUTATIONAL SCHEMES [J].
PISANI, C ;
DOVESI, R ;
UGLIENGO, P .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1983, 116 (01) :249-259
[9]   APPROACH TO EMBEDDING PROBLEM IN CHEMISORPTION IN A SELF-CONSISTENT-FIELD-MOLECULAR-ORBITAL FORMALISM [J].
PISANI, C .
PHYSICAL REVIEW B, 1978, 17 (08) :3143-3153
[10]  
PISANI C, 1984, PHIL MAG B, V51, P89