Accuracy control in ultra-large-scale electronic structure calculation

TL;DR

This paper introduces flexible accuracy control methods for large-scale electronic structure calculations, enabling automatic variational freedom adjustments during molecular dynamics simulations, demonstrated on silicon cleavage with up to 100,000 atoms.

Contribution

It proposes a novel, general-purpose accuracy control method within the generalized Wannier state framework for large-scale electronic structure calculations.

Findings

Effective accuracy control in large-scale simulations.

Successful demonstration on silicon cleavage with up to 10^5 atoms.

Method applicable to other process calculations and related theories.

Abstract

Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational freedoms, automatically at each time step, within the framework of generalized Wannier state theory. The method is demonstrated in silicon cleavage simulation with 10^2-10^5 atoms. The idea is of general importance among process calculations and is also used in Krylov subspace theory, another large-scale-calculation theory.