Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

Research output: Contribution to journalArticle

Abstract

Massively parallel divide-and-conquer density functional tight-binding (DC-DFTB) molecular dynamics and metadynamics simulations are efficient approaches for describing various chemical reactions and dynamic processes of large complex systems via quantum mechanics. In this study, DC-DFTB simulations were combined with multi-replica techniques. Specifically, multiple walkers metadynamics, replica exchange molecular dynamics, and parallel tempering metadynamics methods were implemented hierarchically into the in-house Dcdftbmd program. Test simulations in an aqueous phase of the internal rotation of formamide and conformational changes of dialanine showed that the newly developed extensions increase the sampling efficiency and the exploration capabilities in DC-DFTB configuration space.

Original languageEnglish
Pages (from-to)1759-1772
Number of pages14
JournalJournal of Computational Chemistry
Volume41
Issue number19
DOIs
Publication statusPublished - 2020 Jul 15

Keywords

  • density functional tight-binding method
  • divide-and-conquer method
  • metadynamics
  • molecular dynamics
  • replica exchange method

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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