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#### 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 ...