Theory

Theory in order of abstraction.

• Introduction to PAW
• Articles on the PAW formalism
• Residual minimization method
• Orthogonalizing the wave functions
• Density Mixing
• Direct Minimization Methods
• Eigenvalues of core states
• Planewaves and exact exchange
• Localised electrostatic charges in non-uniform dielectric media: Theory
• Note on electrostatic potential
• Linear dielectric response of an extended system: theory
• Quasi-particle spectrum in the GW approximation: theory
• Bethe-Salpeter Equation - Theory
• X-Ray Absorption Spectroscopy (XAS)
• Ehrenfest dynamics (TDDFT/MD) - Theory
• Raman spectroscopy
• Solvated Jellium (constant-potential electrochemistry)