O(N) tight-binding molecular dynamics on massively parallel computers: An orbital decomposition approach

Physics & Astronomy

• parallel computers 100%
• decomposition 54%
• molecular dynamics 51%
• orbitals 50%
• communication 35%
• programming 33%
• Cray computers 28%
• dynamic loads 20%
• simulation 16%
• central processing units 14%
• coding 13%
• scaling 10%
• atoms 7%
• performance 6%
• electrons 6%
• energy 4%

Engineering & Materials Science

• Molecular dynamics 80%
• Decomposition 51%
• Computer simulation 29%
• Communication 26%
• Chemical potential 26%
• Hamiltonians 21%
• Atoms 18%
• Electrons 18%
• Dynamic loads 17%
• Resource allocation 15%
• Data storage equipment 10%