Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory

Engineering & Materials Science

• Excited states 100%
• Ground state 90%
• Density functional theory 89%
• Electronic states 63%
• Potential energy surfaces 33%
• Geometry 12%

Chemical Compounds

• Excited State 47%
• Ground State 47%
• Density Functional Theory 37%
• Excited Electronic State 24%
• Singlet State 23%
• Molecular Geometry 22%
• Potential Energy Surface 19%
• Valence 17%
• Electronic State 14%
• Dissociation 14%
• Chemical Transformation 12%

Physics & Astronomy

• density functional theory 46%
• ground state 39%
• excitation 29%
• completeness 9%
• electronics 8%
• configuration interaction 8%
• potential energy 7%
• dissociation 7%
• valence 6%
• geometry 4%
• curves 4%