Coupled perturbed Hartree-Fock method for non-Hermitian Hamiltonians

24th IUPAP Conference on Computational Physics

物理学;计算机科学

Ikeda, Yuji^1 ; Senami, Masato^1 ; Tachibana, Akitomo^1

Department of Micro Engineering, Kyoto University, Kyoto 615-8540, Japan^1

关键词: Conductive properties;    Density of state;    First order;    Hartree-Fock methods;    Hermitians;    Molecular orbital energy;    Non-Hermitian Hamiltonians;    Statistical distribution;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/454/1/012053/pdf
DOI  :  10.1088/1742-6596/454/1/012053

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

In order to investigate conductive properties of the system composed of a channel molecule and electrodes, a coupled perturbed Hartree-Fock method for non-Hermitian perturbation Hamiltonians is derived. A non-Hermitian perturbation Hamiltonian which describes interactions between the channel molecule and an electrode is given to represent inflow and outflow at the interface. The effects of electrodes includes the states of the density of state of the channel molecule and the statistical distribution of electrons in electrodes. Benzenedithiol and dihydro-benzenedithiol are studied in this paper, and the first order perturbations of molecular orbital energies of them are obtained.