Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

Autor(en)

James J. Shepherd, Andreas Grüneis, George H. Booth, Georg Kresse, Ali Alavi

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

University of Cambridge

Journal

Physical Review B

Band

86

Anzahl der Seiten

14

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.86.035111

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/39a1727d-c1d1-47bd-bf4b-10beb3fd5a78