D<scp>cdftbmd</scp>: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations

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  • Yoshifumi Nishimura
    Waseda Research Institute for Science and Engineering, Waseda University 3‐4‐1 Okubo, Shinjuku‐ku, Tokyo 169‐8555 Japan
  • Hiromi Nakai
    Waseda Research Institute for Science and Engineering, Waseda University 3‐4‐1 Okubo, Shinjuku‐ku, Tokyo 169‐8555 Japan

Bibliographic Information

Published
2019-03-03
Resource Type
journal article
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  • http://onlinelibrary.wiley.com/termsAndConditions#vor
DOI
  • 10.1002/jcc.25804
Publisher
Wiley

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<jats:p>D<jats:sc>cdftbmd</jats:sc> 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.</jats:p>

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