Spin-orbit coupling within a two-component density functional theory approach: Theory, implementation and first applications

Keyphrases

• Spin-orbit Coupling 100%
• Density Functional Theory 100%
• Theory Application 100%
• Spin-orbit 100%
• Approach Theory 100%
• First Application 100%
• Two-component Density Functional Theory 100%
• Two-component 50%
• Density Functional 50%
• Large Systems 50%
• Bond Distance 50%
• Mean-field Approximation 50%
• Harmonic Frequency 50%
• Fock Matrix 50%
• Spin-orbit Splitting 50%
• Spin-orbit Effects 50%
• Self-consistent Scheme 50%
• Functional Codes 50%

Physics

• Spin-Orbit Coupling 100%
• Density Functional Theory 100%
• Harmonics 50%

Chemistry

• Density Functional Theory Approaches 100%
• Spin-Orbit Coupling 100%
• Spin-Orbit Splitting 50%