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Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
- Autor(en)
- Andreas Grüneis, James J. Shepherd, Ali Alavi, David P. Tew, George H. Booth
- Abstrakt
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.
- Organisation(en)
- Computergestützte Materialphysik
- Externe Organisation(en)
- University of Bristol, University of Cambridge
- Journal
- Journal of Chemical Physics
- Band
- 139
- Anzahl der Seiten
- 13
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4818753
- Publikationsdatum
- 08-2013
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik
- Schlagwörter
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/e2ab1fdc-0d3c-42f4-a31c-eab12c709a39