DMol3 DFT studies:: from molecules and molecular environments to surfaces and solids

被引：211

作者：

Delley, B ^{[1
]}

机构：

[1] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2000年 / 17卷 / 2-4期

关键词：

D O I：

10.1016/S0927-0256(00)00008-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

收藏

页码：122 / 126

页数：5

相关论文

共 14 条

[1] ANDZELM JW, J CHEM PHYS, P9312
[2] ANDZELM JW, UNPUB MP2 GEOMETRICS
[3] Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
Curtiss, LA
Raghavachari, K
Redfern, PC
Pople, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (03) : 1063 - 1079
[4] Delley B, 1998, INT J QUANTUM CHEM, V69, P423, DOI 10.1002/(SICI)1097-461X(1998)69:3<423::AID-QUA19>3.0.CO
[5] 2-2
[6] Fast calculation of electrostatics in crystals and large molecules
Delley, B
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15) : 6107 - 6110
[7] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES
DELLEY, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) : 508 - 517
[8] Giant lifetimes of optically excited states and the elusive structure of sodiumnitroprusside
Delley, B
Schefer, J
Woike, T
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (23) : 10067 - 10074
[9] Bridging hydroxyl groups in faujasite: Periodic vs cluster density functional calculations
Hill, JR
Freeman, CR
Delley, B
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (19) : 3772 - 3777
[10] JENSEN KF, 1996, J ELECTROCHEM SOC, V169, P443