Towards a predictive first-principles description of solid molecular hydrogen with density functional theory

Physics & Astronomy

• density functional theory 51%
• hydrogen 41%
• free energy 40%
• approximation 35%
• predictions 26%
• zero point energy 21%
• Gibbs free energy 19%
• pressure dependence 16%
• solid phases 15%
• temperature effects 15%
• dissociation 13%
• phase diagrams 13%
• harmonics 11%
• protons 10%
• optical properties 10%
• crystals 8%
• ions 7%
• simulation 6%
• temperature 4%

Engineering & Materials Science

• Density functional theory 100%
• Hydrogen 53%
• Free energy 47%
• Gibbs free energy 18%
• Phase diagrams 17%
• Optical properties 16%
• Protons 16%
• Energy gap 15%
• Thermal effects 13%
• Crystals 13%
• Ions 12%
• Temperature 5%

Chemical Compounds

• Gibbs Free Energy 50%
• Density Functional Theory 41%
• Hydrogen 33%
• Phase Diagrams 15%
• Band Gap 12%
• Optical Property 12%
• Dissociation 12%
• Simulation 10%
• Pressure 9%
• Ion 6%