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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.

Software implementing the projector augmented-wave method, Transforming the wavefunction & Transforming operators

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Software implementing the projector augmented-wave method

ABINITCASTEPCP2KONETEPPWPAW
7 related topics

Transforming the wavefunction

Linear transformationBessel functions
2 related topics

Transforming operators

NMR
1 related topics

Overview

Ab initioPseudopotentialLinear augmented-plane-wave methodsDensity functional theoryWavefunctions
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Transforming the wavefunction

Transforming operators

  • NMR Nuclear magnetic resonance

Software implementing the projector augmented-wave method

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Projector augmented wave method

Nodes22
Edges21
Triples2
Avg. degree1.91
Density0.090909
Components1

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paw projector method displaystyle wavefunction mathcal tilde rangle all-electron linear augmented-wave wavefunctions pseudo atom phi near properties calculations methods approach

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SubjectPredicateObjectConfidenceSrc
NMRinstance ofThis is particularly important for the calculation of properties0.80text
which strongly depend on the form of the wavefunction near the nucleusinstance ofThis is particularly important for the calculation of properties0.80text

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