Density Functional Theory with Dissipation: Transport through Single Molecules
[摘要] A huge amount of fundamental research was performed on this grant. Most of it focussed on fundamental issues of electronic structure calculations of transport through single molecules, using density functional theory. Achievements were: (1) First density functional theory with dissipation; (2) Pseudopotential plane wave calculations with master equation; (3) Weak bias limit; (4) Long-chain conductance; and (5) Self-interaction effects in tunneling.
[发布日期] 2012-04-30 [发布机构]
[效力级别] [学科分类] 化学（综合）
[关键词] ELECTRONIC STRUCTURE;DENSITY FUNCTIONAL METHOD;TRANSPORT;TUNNELING DFT [时效性]
