A robust solver for wavefunction-based Density Functional Theory calculations

2021/11/23 by Jean‐Luc Fattebert, Fattebert, Jean-Luc
Physics and Astronomy · Chemistry · Materials Science · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials

paper · pdf · doi:10.48550/arxiv.2111.11947

Abstract

A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to converge by standard solvers, in particular metallic systems. The effectiveness of the proposed algorithm is demonstrated on various applications.

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