Work

Computing the self-consistent field in Kohn-Sham density functional theory.

Year: 2019

Type: article

Abstract: A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory (DFT). The aims of this work are two-fold. First, we explore the properties of Kohn-Sham DFT as it pertains to the convergence of self-consistent field iterations. Sources of inefficiencies and instabilities are identified, and methods to mitigate these difficulties are discussed. Second, we introduce a framework to assess the relative utility of algorithms in the present context, comprising a representative benchmark suite of over fifty Kohn-Sham simulation inputs, the scf-x n suite. This provides a new tool to develop, evaluate and compare new algorithms in a fair, well-defined and transparent manner.

Source: White Rose Research Online (University of Leeds, The University of Sheffield, University of York)

DOI: 10.17863/cam.41850

Authors: Woods, ND, Payne, MC, Hasnip, PJ

Institutions: University of Cambridge, University of York

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Engineering and Physical Sciences Research Council

Awards: EPSRC Centre for Doctoral Training in Computational Methods for Materials Science, Cambridge Theory of Condensed Matter Group -Critical Mass Grant, G8866045944