Density Functional Theory with Dissipation: Transport through Single Molecules

Kieron Burke

关键词: ELECTRONIC STRUCTURE;    DENSITY FUNCTIONAL METHOD;    TRANSPORT;    TUNNELING DFT;   

DOI  :  10.2172/1039302
RP-ID  :  DOE/ER/45928-4 Final Report
PID  :  OSTI ID: 1039302
Others  :  TRN: US201211%%70

学科分类：化学（综合）

美国|英语

来源: SciTech Connect

【 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.