Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics

TL;DR

This paper generalizes the extended Lagrangian Born-Oppenheimer molecular dynamics method to include electronic wavefunction propagation, enabling efficient, stable, and energy-conserving first principles simulations with plane wave pseudopotentials.

Contribution

It introduces a novel extension of the method to electronic wavefunctions, improving efficiency and stability in molecular dynamics simulations.

Findings

Demonstrates accuracy for semiconductor materials

Shows efficiency in metallic systems

Ensures energy conservation during simulations

Abstract

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles molecular dynamics simulations using plane wave pseudopotential electronic structure methods that are stable and energy conserving also under incomplete and approximate self-consistency convergence. An implementation of the method within the planewave basis set is presented and the accuracy and efficiency is demonstrated both for semi-conductor and metallic materials.