Lattice Boltzmann Model for Electronic Structure Simulations

[摘要] Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

[发布机构] Computational Physics for Engineering Materials, Institute for Building Materials, ETH Zürich, HIF, Schafmattstrasse 6, Zürich; CH-8093, Switzerland^1;Istituto per le Applicazioni Del Calcolo C.N.R., Via Dei Taurini, Rome; 19 00185, Italy^2;Institute for Advanced Computational Science, Harvard University, Oxford Street, 29, Cambridge; MA; 0213879, United States^3;Departamento de Fisica, Universidade Federal Do Ceará, Campus Do Pici, Fortaleza, Ceará; 60455-760, Brazil^4

[效力级别] 计算机科学 [学科分类] 计算机科学（综合）

[关键词] Exchange and correlation;Geometrical configurations;Kohn Sham equations;Lattice boltzmann models;Numerical results;Steady state solution;Structure computation;Structure simulations