Ab initio molecular dynamics with a finite-temperature density functional

Engineering & Materials Science

• Density functional theory 100%
• Molecular dynamics 75%
• Temperature 26%
• Fermi level 23%
• Excited states 22%
• Electronic states 21%
• Ground state 20%
• Energy transfer 15%
• Crystalline materials 14%
• Electrons 13%
• Silicon 10%
• Carbon 10%
• Liquids 8%

Physics & Astronomy

• density functional theory 51%
• molecular dynamics 48%
• degrees of freedom 21%
• electronics 20%
• temperature 19%
• deuterium fluorides 18%
• occupation 13%
• energy transfer 10%
• simulation 10%
• carbon 8%
• ground state 8%
• silicon 7%
• liquids 7%
• excitation 6%
• electrons 5%

Chemical Compounds

• Molecular Dynamics 49%
• Density Functional Theory 41%
• Lagrangian 21%
• Simulation 16%
• Nonequilibrium 14%
• Energy Transfer 11%
• Excited State 10%
• Ground State 10%
• Electronic State 9%
• Liquid 7%
• Electron Particle 7%
• Energy 6%
• Carbon Atom 6%