抄録
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.
| 元の言語 | English |
|---|---|
| ジャーナル | Journal of Computational Chemistry |
| DOI | |
| 出版物ステータス | Published - 2019 1 1 |
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Keywords
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
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}
TY - JOUR
T1 - Dcdftbmd
T2 - Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations
AU - Nishimura, Yoshifumi
AU - Nakai, Hiromi
PY - 2019/1/1
Y1 - 2019/1/1
N2 - 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.
AB - 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.
KW - density functional tight-binding method
KW - divide-and-conquer method
KW - metadynamics
KW - molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=85062633365&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85062633365&partnerID=8YFLogxK
U2 - 10.1002/jcc.25804
DO - 10.1002/jcc.25804
M3 - Article
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
ER -