Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
- Author(s)
- James J. Shepherd, Andreas Grüneis, George H. Booth, Georg Kresse, Ali Alavi
- Abstract
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods utilizing plane-wave wave-function expansions. Simple analytic and numerical results from second-order Moller-Plesset theory (MP2) suggest a 1/M decay of the basis-set incompleteness error where M is the number of plane waves used in the calculation, allowing for straightforward extrapolation to the CBS limit. As we shall show, the choice of basis-set truncation when constructing many-electron wave functions is far from obvious, and here we propose several alternatives based on the momentum transfer vector, which greatly improve the rate of convergence. This is demonstrated for a variety of wave-function methods, from MP2 to coupled-cluster doubles theory and the random-phase approximation plus second-order screened exchange. Finite basis-set energies are presented for these methods and compared with exact benchmarks. A transformation can map the orbitals of a general solid state system onto the HEG plane-wave basis and thereby allow application of these methods to more realistic physical problems. We demonstrate this explicitly for solid and molecular lithium hydride.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Cambridge
- Journal
- Physical Review B
- Volume
- 86
- No. of pages
- 14
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.86.035111
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/39a1727d-c1d1-47bd-bf4b-10beb3fd5a78