Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
- Author(s)
- Andreas Grüneis, James J. Shepherd, Ali Alavi, David P. Tew, George H. Booth
- 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Bristol, University of Cambridge
- Journal
- Journal of Chemical Physics
- Volume
- 139
- No. of pages
- 13
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4818753
- Publication date
- 08-2013
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/e2ab1fdc-0d3c-42f4-a31c-eab12c709a39