Explicit Methods to Calculate Electronic Structures
Periodic Systems
Group Theory
LCAO, OPW and Mixed-Basis Approaches
Pseudopotential Approach
APW Method
KKR, LMTO and ASW Methods
Some General Remarks
Ab Initio O(N) and Related Methods
Perturbation and Linear Response
Effective-Mass Tensor
Dielectric Response
Magnetic Susceptibility
Chemical Shift
Phonon Spectrum
Electrical Conductivity
Thermal Conductivity
Time-Dependent Density Functional Theory
Dynamical Mean Field Theory, Density Matrix Renormalization Theory, and Tensor Network
Ab Initio Molecular Dynamics
- the Born–Oppenheimer (BO) adiabatic approximation
Car–Parrinello Method
Steepest Descent, Conjugate Gradient, and Block Davidson Methods
Formulation with Plane Wave Basis
Formulation with Other Bases
Application to Fullerene Systems
Application to Point Defects in Crystals
Application to Other Systems
Coherent Potential Approximation (CPA)
Quasiparticle Theory and Green’s Function Methods
Quasiparticle (QP) Theory
Green’s Function Formalism
GW Approximation
Exchange and Coulomb Holes
Vertex Correction
Inclusion of Ladder Diagrams
Further Remarks: Cusp Condition and Parquet Diagrams
Reference
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