Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems
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Abstract: In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance and the existence of the minimizer of the energy functional. We propose an adaptive double step size strategy and the corresponding preconditioned conjugate gradient methods for solving the energy minimization model. Under some mild but reasonable assumptions, we prove the global convergence of our algorithms. Numerical experiments show that our algorithms are efficient, especially for large scale metallic systems. In particular, our algorithms produce convergent numerical approximations for some metallic systems, for which the traditional self-consistent field iterations fail to converge.
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Cited in
(9)- A semi-analytical solution of the mean spherical approximation: application to calculation of structure factors of liquid metals in the square-well model
- Existence and convergence results for the Galerkin approximation of an electronic density functional
- Minimizing the Kohn-Sham total energy for periodic systems
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- A proximal gradient method for ensemble density functional theory
- Optimization models and approaches for strongly correlated electrons systems
- Numerical analysis of finite dimensional approximations in finite temperature DFT
- Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systems
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