Now showing items 1-5 of 5
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
(Journal of Computational Physics, 2012-02-20)
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number ...
Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems
(Physical Review B - Condensed Matter and Materials Physics, 2009-03-03)
We propose a multipole representation of the Fermi-Dirac function and the Fermi operator and use this representation to develop algorithms for electronic structure analysis of metallic systems. The algorithm is quite simple ...
Pole-based approximation of the Fermi-dirac function
(Chinese Annals of Mathematics. Series B, 2009-12-01)
Two approaches for the efficient rational approximation of the Fermi-Dirac function are discussed: one uses the contour integral representation and conformal mapping, and the other is based on a version of the multipole ...
Effective Maxwell equations from time-dependent density functional theory
(Acta Mathematica Sinica, English Series, 2011-01-20)
The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting ...
Stability and the continuum limit of the spin-polarized Thomas-Fermi-Dirac-von Weizsäcker model
(Journal of Mathematical Physics, 2012-11-27)
The continuum limit of the spin-polarized Thomas-Fermi-Dirac-von Weizsäcker model in an external magnetic field is studied. An extension of the classical Cauchy-Born rule for crystal lattices is established for the electronic ...