Speeding-up Ab Initio Molecular Dynamics with Hybrid Functionals using Adaptively Compressed Exchange Operator based Multiple Timestepping

Abstract

Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed matter systems. On the other hand, such AIMD calculations are not routinely carried out since the computational cost involved in applying the Hartree Fock exchange operator is very high. In this work, we make use of a strategy that combines adaptively compressed exchange operator formulation and multiple time step integration to significantly reduce the computational cost of these simulations. We demonstrate the efficiency of this approach for a realistic condensed matter system.

References in corpus (4)

• The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
• Order-N implementation of exact exchange in extended systems
• Adaptively Compressed Exchange Operator
• Stochastic resonance-free multiple time-step algorithm for molecular dynamics with very large time steps

Cited by in corpus (4)

• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
• High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
• Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
• Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Dataset Generation for Training Machine-Learned Interatomic Potentials