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

Mathematics

• Binding Energy 33%
• Biomolecules 34%
• Charge 21%
• Density Functional 94%
• Divide and conquer 84%
• Energy 14%
• Free Energy 23%
• Frequency Analysis 30%
• Gradient 16%
• Guess 24%
• Molecular Dynamics Simulation 100%
• Nanomaterials 36%
• Optimization 16%
• Performance 12%
• Prediction 17%
• Quantum Systems 70%
• Simulation 13%

Chemical Compounds

• Application 6%
• Energy 20%
• Gibbs Free Energy 16%
• Modification 12%
• Molecular Dynamics 47%
• Nanomaterial 13%
• Simulation 40%
• Tight-Binding Method 32%
• Vibrational Frequency 20%