Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules

Physics & Astronomy

• transition metals 56%
• dissociation 55%
• molecules 36%
• pseudopotentials 22%
• functionals 21%
• dimers 20%
• energy 20%
• optimization 14%
• binding energy 12%
• metal compounds 10%
• catalysis 8%
• photochemical reactions 8%
• determinants 8%
• approximation 7%
• atoms 7%
• metal surfaces 7%
• performance 6%
• electrons 3%

Engineering & Materials Science

• Transition metals 100%
• Molecules 66%
• Discrete Fourier transforms 32%
• Binding energy 23%
• Transition metal compounds 15%
• Atoms 15%
• Photochemical reactions 13%
• Catalysis 10%
• Electrons 7%
• Experiments 2%

Chemical Compounds

• Error 51%
• Transition Element 49%
• Dissociation 48%
• Pseudopotential 28%
• Metal Atom 14%
• Photochemical Reaction 6%
• Reaction Yield 6%
• Density Functional Theory 4%
• Surface 2%