Linear Multigrid Techniques in Self-consistent Electronic Structure Calculations
Ab initio DFT electronic structure calculations involve an iterative process to solve the Kohn-Sham equations for an Hamiltonian depending on the electronic density. We discretize these equations on a grid by finite differences. Trial eigenfunctions are improved at each step of the algorithm using multigrid techniques to efficiently reduce the error at all length scale, until self-consistency is achieved. In this paper we focus on an iterative eigensolver based on the idea of inexact inverse iteration, using multigrid as a preconditioner. We also discuss how this technique can be used for electrons described by general non-orthogonal wave functions, and how that leads to a linear scaling with the system size for the computational cost of the most expensive parts of the algorithm.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Defense Programs (DP) (US)
- DOE Contract Number:
- W-7405-Eng-48
- OSTI ID:
- 791582
- Report Number(s):
- UCRL-JC-138186; TRN: US200304%%513
- Resource Relation:
- Conference: NATO Advanced Research Workshop on Multiscale Computational Methods in Chemistry and Biology, Eilat (IL), 04/05/2000--04/07/2000; Other Information: PBD: 23 May 2000
- Country of Publication:
- United States
- Language:
- English
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