Block-localized density functional theory (BLDFT), diabatic coupling, and their use in valence Bond theory for representing reactive potential energy surfaces

Chemical Compounds

• Valence Bond Calculation 86%
• Potential Energy Surface 57%
• Density Functional Theory 37%
• Valence 26%
• Ground State 23%
• Hamiltonian 22%
• Nucleophilic Substitution 20%
• Energy 18%
• Electron Density 18%
• Bond Model 15%
• Dissociation 14%
• Wave Function 11%
• Transfer Reaction 9%
• Orbital 8%
• Error 7%
• Electronic State 7%
• Electron Transfer 6%
• Proton 6%
• Reaction Yield 4%

Engineering & Materials Science

• Potential energy surfaces 100%
• Density functional theory 89%
• Ground state 45%
• Carrier concentration 28%
• Hamiltonians 23%
• Substitution reactions 19%
• Electronic states 16%
• Wave functions 13%
• Protons 12%
• Discrete Fourier transforms 10%
• Electrons 10%
• Ions 9%
• Stabilization 8%

Physics & Astronomy

• potential energy 51%
• density functional theory 46%
• valence 43%
• determinants 21%
• ground state 19%
• dissociation 16%
• substitutes 15%
• electron transfer 10%
• infinity 10%
• functionals 9%
• energy 8%
• stabilization 8%
• inclusions 7%
• wave functions 7%
• electron energy 7%
• dipoles 7%
• orbitals 7%
• protons 6%
• estimates 5%
• configurations 5%
• electronics 5%
• ions 4%
• interactions 3%