An Efficient and Robust Technique for Achieving Self Consistency in Electronic Structure Calculations

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.