Spin-orbit interaction in the Douglas-Kroll approach to relativistic density functional theory: The screened nuclear potential approximation for molecules

Keyphrases

• Atomic Properties 33%
• Binding Energy 33%
• Bond Length 33%
• Computational Effort 33%
• Electron Beam Treatment 33%
• Electron-electron Interaction 33%
• Frequency Energy 33%
• G-tensor 33%
• Kohn-Sham Theory 33%
• Molecular Properties 33%
• Nuclear Potential 100%
• Relativistic Density Functional Theory 100%
• Second Order Term 33%
• Spin-orbit Coupling 100%
• Spin-orbit Splitting 33%
• Vibrational Frequencies 33%

Chemistry

• Atomic Property 33%
• Binding Energy 33%
• Bond Length 33%
• Density Functional Theory 100%
• Electron Scattering 33%
• Kohn-Sham Theory 33%
• Molecular Property 33%
• Nuclear Potential 100%
• Spin-Orbit Splitting 33%
• Vibrational Frequency 33%