Multiconfiguration pair-density functional theory for transition metal silicide bond dissociation energies, bond lengths, and state orderings

Physics & Astronomy

• silicides 59%
• transition metals 47%
• dissociation 46%
• density functional theory 43%
• wave functions 26%
• approximation 23%
• self consistent fields 23%
• ground state 22%
• energy 16%
• diatomic molecules 12%
• excitation 11%
• functionals 10%
• potential energy 9%
• perturbation theory 9%
• valence 8%
• orbitals 8%
• curves 6%
• silicon 6%
• configurations 6%
• molecules 6%
• electronics 5%

Chemical Compounds

• Wave Function 66%
• Bond Length 49%
• Ground State 45%
• Transition Element 41%
• Generalized Valence Bond Theory 31%
• Excited State 30%
• Error 28%
• Diatomic Molecule 25%
• Hartree-Fock Calculation 23%
• Perturbation Theory 22%
• Potential Energy 19%
• Dissociation 13%
• Molecule 6%

Medicine & Life Sciences

• Density Functional Theory 100%
• Metals 49%
• Silicon 34%
• Equipment and Supplies 17%