Density functional theory based many-body analysis of electron transport through molecules

Article

关键词: QUANTUM RENORMALIZATION-GROUPS;    CONDUCTANCE;    SYSTEMS;    MODEL;    DIMENSION;    DOT;   

DOI  :  10.1103/PhysRevB.83.035415

来源: SCIE

【 摘 要 】

We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard nonequilibrium Green's function calculations. Our method is based on a mapping of the Hamiltonian on the molecule to a limited set of many-body eigenstates. This generates a many-body Hamiltonian with parameters obtained from ground-state local (spin) density approximation-DFT calculations. We then calculate the transport using many-body Green's function theory. We compare our results with existing density matrix renormalization group calculations for spinless and for spin-1/2 fermion chains and find good agreement.

【 授权许可】

Free