Projector augmented wave 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.
- Comment
- enThe 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.
- Has abstract
- enThe 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. 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.
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- Technique
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- Projector augmented wave method
- Label
- enProjector augmented wave method
- Link from a Wikipage to an external page
- wiki.fysik.dtu.dk/gpaw/
- www2.pt.tu-clausthal.de/paw/
- www.sphinxlib.de
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- ABINIT
- Ab initio quantum chemistry methods
- Bessel functions
- CASTEP
- Category:Computational chemistry
- Category:Computational physics
- Category:Condensed matter physics
- Category:Electronic structure methods
- Density functional theory
- Heisenberg picture
- Linearized augmented-plane-wave method
- Linear transformation
- Nuclear magnetic resonance
- ONETEP
- Pseudopotential
- Pwpaw
- Quantum ESPRESSO
- Schrödinger picture
- Vienna Ab-initio Simulation Package
- Wavefunctions
- SameAs
- 4tuXy
- m.0j463n8
- PAW法
- Projector augmented wave method
- Q7249488
- Subject
- Category:Computational chemistry
- Category:Computational physics
- Category:Condensed matter physics
- Category:Electronic structure methods
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- Projector augmented wave method?oldid=1097502411&ns=0
- WikiPageLength
- 8016
- Wikipage page ID
- 34917462
- Wikipage revision ID
- 1097502411
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- Template:Cite arXiv
- Template:Cite journal
- Template:Electronic structure methods
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