Ab initio quantum simulation in solid mate chemistry

被引:178
作者
Dovesi, R
Civalleri, B
Orlando, R
Roetti, C
Saunders, VR
机构
[1] Univ Turin, Dipartimento Chim, IFM, I-10125 Turin, Italy
[2] Univ Piemonte Orientale, Dipartimento Sci & Tecnol Avanzate, I-15100 Alessandria, Italy
来源
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 21 | 2005年 / 21卷
关键词
D O I
10.1002/0471720895.ch1
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:1 / 125
页数:125
相关论文
共 300 条
[1]   ELECTRON-NUCLEAR-DOUBLE-RESONANCE INVESTIGATIONS OF [LI]0 AND [NA]0 CENTERS IN MGO, CAO, AND SRO [J].
ABRAHAM, MM ;
UNRUH, WP ;
CHEN, Y .
PHYSICAL REVIEW B, 1974, 10 (08) :3540-3545
[2]   PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].
AHLRICHS, R ;
LISCHKA, H ;
STAEMMLER, V ;
KUTZELNIGG, W .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234
[3]   Evidence of physical reality in the Kohn-Sham potential: The case of atomic Ne [J].
Al-Sharif, AI ;
Resta, R ;
Umrigar, CJ .
PHYSICAL REVIEW A, 1998, 57 (04) :2466-2469
[4]   Ab initio calculation of excitonic effects in the optical spectra of semiconductors [J].
Albrecht, S ;
Reining, L ;
Del Sole, R ;
Onida, G .
PHYSICAL REVIEW LETTERS, 1998, 80 (20) :4510-4513
[5]   LINEAR METHODS IN BAND THEORY [J].
ANDERSEN, OK .
PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083
[6]  
Andre J.-M., 2004, INT J QUANTUM CHEM, DOI 10.1002/qua.560010416
[7]  
Andre J.-M., 1967, INT J QUANTUM CHEM
[8]   New advances in chemistry and materials science with CPMD and parallel computing [J].
Andreoni, W ;
Curioni, A .
PARALLEL COMPUTING, 2000, 26 (7-8) :819-842
[9]  
[Anonymous], SYMMETRY MOL CRYSTAL
[10]   All-electron projector-augmented-wave GW approximation:: Application to the electronic properties of semiconductors [J].
Arnaud, B ;
Alouani, M .
PHYSICAL REVIEW B, 2000, 62 (07) :4464-4476