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