Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

Physics & Astronomy

• charge transfer 100%
• fragments 98%
• density functional theory 89%
• polarization 62%
• electrons 42%
• potential energy 24%
• conservation 13%
• fragmentation 13%
• energy 12%
• stabilization 12%
• distribution functions 11%
• wave functions 11%
• decomposition 10%
• electronic structure 10%
• temperature 8%
• profiles 7%
• approximation 7%

Chemical Compounds

• Polarization 86%
• Charge Transfer 80%
• Density Functional Theory 72%
• Electron Particle 62%
• Distribution Function 20%
• Stabilization Energy 19%
• Wave Function 19%
• Electronegativity 17%
• Potential Energy 16%
• Potential Energy Surface 15%
• Energy 15%
• Amount 14%
• Fragmentation 13%
• Electronic State 12%
• Block Like Crystal 11%
• Decomposition 10%
• Strength 10%
• Reaction Yield 6%
• Application 5%