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

被引：231

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

页码：122 / 126

页数：5

共 14 条

[1]

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[2]

ANDZELM JW, UNPUB MP2 GEOMETRICS

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Curtiss, LA ;

Raghavachari, K ;

Redfern, PC ;

Pople, JA .

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 [J].

Delley, B .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15) :6107-6110

[7] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

[8] Giant lifetimes of optically excited states and the elusive structure of sodiumnitroprusside [J].

Delley, B ;

Schefer, J ;

Woike, T .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (23) :10067-10074

[9] Bridging hydroxyl groups in faujasite: Periodic vs cluster density functional calculations [J].

Hill, JR ;

Freeman, CR ;

Delley, B .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (19) :3772-3777

[10]

JENSEN KF, 1996, J ELECTROCHEM SOC, V169, P443

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