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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