Time dependent density functional theory with DMol3

被引：135

作者：

Delley, B. ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2010年 / 22卷 / 38期

关键词：

TRANSFER EXCITED-STATES; EXCITATION-ENERGIES; MOLECULES; APPROXIMATION; COMPLEXES; EXCHANGE; BENZENE; SYSTEMS; SOLIDS; REAL;

D O I：

10.1088/0953-8984/22/38/384208

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Time dependent density function theory (TDDFT) has been implemented in the program DMol(3), a local atomic orbital implementation of DFT. Scaling and computation times for typical TDDFT calculations are comparable to DFT-SCF calculations. The implementation is fully parallel. Three applications are presented to show what quantitative and qualitative effects can be predicted by the present implementation. These include atomic multiplets of Ti4+, UV-vis spectra of aromatic organic molecules, and a mapping versus the reaction coordinate of the excited state potential energy surfaces of the nitroprusside ion (Fe(CN)(5)NO)(-2).

引用

页数：6

共 33 条

[1] INCORPORATION OF SOLVENT EFFECTS INTO DENSITY-FUNCTIONAL CALCULATIONS OF MOLECULAR-ENERGIES AND GEOMETRIES [J].