Projector augmented wave method
| Electronic structure methods |
|---|
| Valence bond theory |
|
Coulson–Fischer theory Generalized valence bond Modern valence bond theory |
| Molecular orbital theory |
|
Hartree–Fock method Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo |
| Density functional theory |
|
Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory Adiabatic connection fluctuation dissipation theorem Görling-Levy pertubation theory Optimized effective potential method Linearized augmented-plane-wave method |
| Electronic band structure |
|
Nearly free electron model Tight binding Muffin-tin approximation k·p perturbation theory Empty lattice approximation GW approximation Korringa–Kohn–Rostoker method |
The projector augmented wave method (PAW) is a technique used in ab initio electronic structure calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency.[1]
Valence wavefunctions tend to have rapid oscillations near ion cores due to the requirement that they be orthogonal to core states; this situation is problematic because it requires many Fourier components (or in the case of grid-based methods, a very fine mesh) to describe the wavefunctions accurately. The PAW approach addresses this issue by transforming these rapidly oscillating wavefunctions into smooth wavefunctions which are more computationally convenient, and provides a way to calculate all-electron properties from these smooth wavefunctions. This approach is somewhat reminiscent of a change from the Schrödinger picture to the Heisenberg picture.
- ^ Blöchl, P.E. (1994). "Projector augmented-wave method". Physical Review B. 50 (24): 17953–17978. arXiv:cond-mat/0201015. Bibcode:1994PhRvB..5017953B. doi:10.1103/PhysRevB.50.17953. PMID 9976227.