Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state

Details Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state

2012-02-22

arxiv.org/abs/1202.4990v1

Physics

Computational Physics

15 pages, 9 figures

Scientific paper

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 utilising plane-wave wavefunction expansions. Simple analytic and numerical results from second-order M{\o}ller-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 wavefunctions 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 wavefunction methods, from MP2 to coupled-cluster doubles theory (CCD) and the random-phase approximation plus second-order screened exchange (RPA+SOSEX). 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.

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