On the Nature of Self-Consistency in Density Functional Theory

Abstract

A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the considerations required to solve the equations of Kohn-Sham density functional theory. Specifically, a focus is placed on where current self-consistent field methodology is inefficient and/or fails to converge to a solution. As such, this review spans sub-disciplines such as numerical analysis of linear and non-linear systems, linear response theory, and general electronic structure theory. Toward the end of the thesis, certain contemporary methods for achieving self-consistency from literature are outlined, and a novel, computationally efficient preconditioning strategy is proposed. This work is implemented in the CASTEP software.

master's thesis

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

Cited by in corpus (2)

• Predictive Mixing for Density Functional Theory (and other Fixed-Point Problems)
• Convergence analysis of direct minimization and self-consistent iterations