Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms

Physics & Astronomy

• boxes 63%
• lithium 59%
• density functional theory 51%
• orbitals 47%
• fast Fourier transformations 39%
• flux density 26%
• kinetic energy 26%
• liquid lithium 23%
• materials tests 22%
• optimization 22%
• atoms 16%
• quantum mechanics 15%
• electrons 14%
• physical properties 13%
• simulation 12%
• costs 12%
• molecular dynamics 12%
• geometry 9%
• approximation 8%
• interactions 6%
• energy 4%

Engineering & Materials Science

• Density functional theory 100%
• Lithium 74%
• Fast Fourier transforms 63%
• Carrier concentration 37%
• Kinetic energy 28%
• Atoms 27%
• Electrons 26%
• Coulomb interactions 21%
• Quantum theory 19%
• Molecular dynamics 15%
• Physical properties 11%
• Scalability 10%
• Liquids 8%
• Geometry 8%
• Computer simulation 7%
• Costs 5%

Chemical Compounds

• Density Functional Theory 41%
• Kinetic Energy 38%
• Electron Density 30%
• Lithium Atom 23%
• Simulation 21%
• Molecular Dynamics 12%
• Force 11%
• Liquid 9%
• Energy 7%
• Reaction Yield 6%