Self-consistent and environment-dependent Hamiltonian for quantum-mechanics materials simulations.

Environment-dependent Hamiltonian;Self-consistency;Charge redistribution

Christopher R. Leahy, 1972-

University:University of Louisville

Department:Department of Physics

关键词: Environment-dependent Hamiltonian;    Self-consistency;    Charge redistribution;   

Others  :  https://ir.library.louisville.edu/cgi/viewcontent.cgi?article=1799&context=etd

美国|英语

来源: The Universite of Louisville's Institutional Repository

【 摘 要 】

I will report the development of a semi-empirical self-consistent and environment-dependent model Hamiltonian, which is intended to treat large systems in the order of 10000 atoms. This covers a range of important physical phenomena that are too large to be treated with first-principles calculations. Our model features an aggressive treatment of environment-dependent effects, which are known to limit the accuracy of two-center models which do not include them. Specifically, we account for multi-center integrals, and we use a full iterative treatment of the self-consistency problem, which addressed the important role of charge redistribution. Our results indicate that our treatment is superior to other semi-empirical models that treat environment-dependency in a more phenomenological manner, and either ignore the charge redistribution, or treat it not at equal footing as the environment-dependency. The feasibility of this methodology has been tested for silicon.