Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations

Chemical Compounds

• Plane Wave 88%
• Simulation 42%
• Density Functional Theory 41%
• Periodic System 32%
• Structure Parameter 27%
• Molecular Crystal 27%
• Charge Density 21%
• Energy 21%
• Molecular Dynamics 16%
• Force 15%
• Reaction Yield 9%
• Time 8%

Physics & Astronomy

• plane waves 55%
• density functional theory 51%
• grids 43%
• simulation 25%
• intramolecular structures 23%
• scaling 18%
• self consistent fields 13%
• ice 13%
• iteration 13%
• costs 10%
• molecular dynamics 9%
• expansion 8%
• energy 7%
• symmetry 7%
• water 7%
• cells 7%
• liquids 7%
• approximation 7%
• crystals 6%

Engineering & Materials Science

• Density functional theory 100%
• Molecular crystals 45%
• Charge density 31%
• Time varying systems 25%
• Molecular dynamics 25%
• Ice 22%
• Liquids 14%
• Water 12%
• Costs 8%