Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Dcdftbmd is a Fortran 90/95 program that enables efficient quantum mechanical molecular dynamics (MD) simulations using divide-and-conquer density functional tight-binding (DC-DFTB) method. Based on the remarkable performance of previous massively parallel DC-DFTB energy and gradient calculations for huge systems, the code has been specialized to MD simulations. Recent implementations and modifications including DFTB extensions, improved computational speed in the DC-DFTB computational steps, algorithms for efficient initial guess charge prediction, and free energy calculations via metadynamics technique have enhanced the capability to obtain atomistic insights in novel applications to nanomaterials and biomolecules. The energy, structure, and other molecular properties are also accessible through the single-point calculation, geometry optimization, and vibrational frequency analysis. The available functionalities are outlined together with efficiency tests and simulation examples.

Original languageEnglish
Pages (from-to)1538-1549
Number of pages12
JournalJournal of Computational Chemistry
Volume40
Issue number15
DOIs
Publication statusPublished - 2019 Jun 5

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Fingerprint Dive into the research topics of 'Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations'. Together they form a unique fingerprint.

  • Cite this