Now showing items 1-4 of 4
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 ...
Frozen gaussian approximation for general linear strictly hyperbolic systems: Formulation and eulerian methods
(Multiscale Modeling and Simulation, 2012-09-07)
The frozen Gaussian approximation, proposed in [J. Lu and X. Yang, Commun. Math. Sci., 9 (2011), pp. 663-683], is an efficient computational tool for high frequency wave propagation. We continue in this paper the development ...
Convergence of frozen Gaussian approximation for high-frequency wave propagation
(Communications on Pure and Applied Mathematics, 2012-06-01)
The frozen Gaussian approximation provides a highly efficient computational method for high-frequency wave propagation. The derivation of the method is based on asymptotic analysis. In this paper, for general linear strictly ...
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 ...