CASTEP > Theory in CASTEP

Theory in CASTEP

The following topics provide specific details about the theory behind CASTEP.

CASTEP background theory

Pseudopotentials

Norm-conserving pseudopotentials

Ultrasoft pseudopotentials

Nonlinear core correction

Real-space representations of pseudopotentials

Plane wave basis set

Self-consistent electronic minimization

Disorder in solids

Geometry optimization

Dynamics

Core level spectroscopy

Phonon density of states

Electron localization function

Mulliken population analysis

Hirshfeld charge analysis

Calculating NMR shielding tensors using pseudopotentials

Optical properties

Phonons

Infrared spectra

Linear response

Raman spectra

Thermodynamic calculations

See Also:

CASTEP
Tasks in CASTEP
Dialogs in CASTEP

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