Journal article
Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
The Journal of chemical physics, Vol.139(8), pp.084112-084112
2013
DOI: 10.1063/1.4818753
PMID: 24006979
Abstract
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order Møller-Plesset (MP2) perturbation theory. The convergence of the electronic correlation energy with respect to the one-electron basis set is investigated and compared to conventional MP2 theory in a finite homogeneous electron gas model. In addition to the widely used Slater-type geminal correlation factor, we also derive and investigate a novel correlation factor that we term Yukawa-Coulomb. The Yukawa-Coulomb correlation factor is motivated by analytic results for two electrons in a box and allows for a further improved convergence of the correlation energies with respect to the employed basis set. We find the combination of the infinitely delocalized plane waves and local short-ranged geminals provides a complementary, and rapidly convergent basis for the description of periodic wavefunctions. We hope that this approach will expand the scope of discrete wavefunction expansions in periodic systems.
Details
- Title: Subtitle
- Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
- Creators
- Andreas GrüneisJames J ShepherdAli AlaviDavid P TewGeorge H Booth
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.139(8), pp.084112-084112
- DOI
- 10.1063/1.4818753
- PMID
- 24006979
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Language
- English
- Date published
- 2013
- Academic Unit
- Chemistry
- Record Identifier
- 9983985882202771
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