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Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations
Yoshifumi Nishimura
,
Hiromi Nakai
*
*
Corresponding author for this work
Waseda Research Institute for Science and Engineering
School of Advanced Science and Engineering
Research output
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Article
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peer-review
35
Citations (Scopus)
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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.
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Mathematics
Molecular Dynamics Simulation
100%
Density Functional
94%
Divide and conquer
84%
Quantum Systems
70%
Nanomaterials
36%
Biomolecules
34%
Binding Energy
33%
Frequency Analysis
30%
Guess
24%
Free Energy
23%
Charge
21%
Prediction
17%
Gradient
16%
Optimization
16%
Energy
14%
Simulation
13%
Performance
12%
Chemical Compounds
Molecular Dynamics
47%
Simulation
40%
Tight-Binding Method
32%
Vibrational Frequency
20%
Energy
20%
Gibbs Free Energy
16%
Nanomaterial
13%
Modification
12%
Application
6%