An efficient and robust technique for achieving self consistency in electronic structure calculations

2000/05/31 by David R. Bowler, D. R. Bowler, M. J. Gillan · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat

paper · pdf · doi:10.1016/s0009-2614(00)00750-8

Six pages, one table, no figures. Accepted by Chem. Phys. Lett

arxiv created 2000/06/28 · openalex publication_date 2000/07/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Pulay's Residual Metric Minimization (RMM) method is one of the standard techniques for achieving self consistency in ab initio electronic structure calculations. We describe a reformulation of Pulay's RMM which guarantees reduction of the residual at each step. The new version avoids the use of empirical mixing parameters, and is expected to be more robust than the original version. We present practical tests of the new method implemented in a standard code based on density-functional theory (DFT), pseudopotentials, and plane-wave basis sets. The tests show improved speed in achieving self consistency for a variety of condensed-matter systems.

Citations

• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients

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• Convergence acceleration and stabilization of dynamical mean-field theory calculations