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High-precision calculation of hartree-fock energy of crystals

Gillan, MJ; Alfè, D; De Gironcoli, S; Manby, FR; (2008) High-precision calculation of hartree-fock energy of crystals. Journal of Computational Chemistry , 29 (13) pp. 2098-2106. 10.1002/jcc.21033.

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When using quantum chemistry techniques to calculate the energetics of bulk crystals, there is a need to calculate the Hartree-Fock (HF) energy of the crystal at the basis-set limit. We describe a strategy for achieving this, which exploits the fact that the HF energy of crystals can now be calculated using pseudopotentials and plane-wave basis sets, an approach that permits basis-set convergence to arbitrary precision. The errors due to the use of pseudopotentials are then computed from the difference of all-electron and pseudopotential total energies of atomic clusters, extrapolated to the bulk-crystal limit. The strategy is tested for the case of the LiH crystal, and it is shown that the HF cohesive energy can be converged with respect to all technical parameters to a precision approaching 0.1 mE h per atom. This cohesive energy and the resulting HF value of the equilibrium lattice parameter are compared with literature values obtained using Gaussian basis sets. © 2008 Wiley Periodicals, Inc.

Type: Article
Title: High-precision calculation of hartree-fock energy of crystals
DOI: 10.1002/jcc.21033
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/79557
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