Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

Physics & Astronomy

• density functional theory 51%
• molecular dynamics 48%
• performance 29%
• resources 22%
• evaluation 21%
• simulation 17%
• costs 16%
• scaling 15%
• supercomputers 14%
• products 14%
• materials science 12%
• biology 11%
• Poisson equation 11%
• functionals 10%
• chemistry 9%
• energy transfer 9%
• interactions 8%
• wave functions 8%
• electronic structure 8%
• orbitals 7%
• physics 7%
• water 6%
• molecules 5%
• liquids 5%
• atoms 5%

Engineering & Materials Science

• Density functional theory 100%
• Molecular dynamics 75%
• Computer simulation 24%
• Exchange interactions 20%
• Electronic structure 16%
• Wave functions 15%
• Systems Biology 14%
• Poisson equation 14%
• Materials science 13%
• Supercomputers 12%
• Atoms 11%
• Molecules 10%
• Physics 9%
• Costs 8%
• Liquids 7%
• Water 6%

Chemical Compounds

• Molecular Dynamics 49%
• Density Functional Theory 41%
• Simulation 33%
• Wave Function 15%
• Exchange Interaction 15%
• Statistical Ensemble 13%
• Orbital 11%
• Error 10%
• Electronic State 9%
• Time 9%
• Force 9%
• Chemistry 7%
• Energy 6%
• Molecule 4%