Large-scale electronic structure calculation and its application

TL;DR

This paper introduces new methodologies for large-scale quantum mechanical atomistic simulations, enabling practical nanoscale calculations such as simulating fracture in nanocrystalline silicon on standard workstations.

Contribution

It develops and demonstrates methodologies like generalized Wannier states, Krylov subspace, and hybrid schemes for efficient large-scale quantum simulations.

Findings

Simulated systems with up to 10^6 atoms on a standard workstation.

Successfully modeled dynamical fracture in nanocrystalline silicon.

Validated the effectiveness of the new methodologies for nanoscale applications.

Abstract

Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii) hybrid scheme within quantum mechanics. Test calculations are done with upto 10$^6$ atoms using a standard workstation. As a practical nanoscale calculation, the dynamical fracture of nanocrystalline silicon was simulated.