Online PCA in Converging Self-consistent Field Equations

Xihan Li, Xiang Chen, Rasul Tutunov, Haitham Bou Ammar, Lei Wang, Jun Wang

Keywords: Self-consistent Field Equation, Computational Science, Online PCA

TL;DR: We developed a new algorithm based on online PCA to converge Self-consistent Field Equations

Abstract: Self-consistent Field (SCF) equation is a type of nonlinear eigenvalue problem in which the matrix to be eigen-decomposed is a function of its own eigenvectors. It is of great significance in computational science for its connection to the Schrödinger equation. Traditional fixed-point iteration methods for solving such equations suffer from non-convergence issues. In this work, we present a novel perspective on such SCF equations as a principal component analysis (PCA) for non-stationary time series, in which a distribution and its own top principal components are mutually updated over time, and the equilibrium state of the model corresponds to the solution of the SCF equations. By the new perspective, online PCA techniques are able to engage in so as to enhance the convergence of the model towards the equilibrium state, acting as a new set of tools for converging the SCF equations. With several numerical adaptations, we then develop a new algorithm for converging the SCF equation, and demonstrated its high convergence capacity with experiments on both synthesized and real electronic structure scenarios.

Submission Number: 15599