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D cdftbmd : Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations
Author(s) -
Nishimura Yoshifumi,
Nakai Hiromi
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25804
Subject(s) - metadynamics , divide and conquer algorithms , fortran , tight binding , molecular dynamics , computer science , computational science , quantum , massively parallel , density functional theory , parallel computing , statistical physics , electronic structure , computational chemistry , physics , chemistry , algorithm , quantum mechanics , operating system
D cdftbmd 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. © 2019 Wiley Periodicals, Inc.