Approaching the bulk limit with finite cluster calculations using local increments: the case of LiH

The Journal of Chemical Physics
Hermann Stoll, Klaus Doll

Abstract

Finite-cluster calculations employing high-level wavefunction-based ab initio methods and extended atomic-orbital basis sets are used to determine local energy increments for bulk LiH. It is shown that these increments can be converged with respect to cluster size and point-charge embedding so as to yield bulk cohesive energies with an accuracy of better than 1 mE(h), both at the Hartree-Fock and at correlated levels. Instrumental for the efficiency of the scheme is the introduction of non-orthogonal orbitals, at an intermediate stage.

References

Aug 15, 1995·Physical Review. B, Condensed Matter·K DollH Stoll
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Sep 15, 1992·Physical Review. B, Condensed Matter·H Stoll
Sep 18, 2004·Journal of Computational Chemistry·C M Zicovich-WilsonR Dovesi
Apr 20, 2005·The Journal of Chemical Physics·C PisaniM Schütz
Oct 22, 2005·The Journal of Chemical Physics·Hermann StollPeter Fulde
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Sep 13, 2011·Journal of Chemical Theory and Computation·Andreas GrüneisGeorg Kresse

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Citations

Dec 11, 2013·The Journal of Chemical Physics·Denis Usvyat
Sep 7, 2013·The Journal of Chemical Physics·Andreas GrüneisGeorge H Booth
Sep 17, 2015·The Journal of Chemical Physics·Giuseppe SansoneLorenzo Maschio
May 24, 2019·The Journal of Chemical Physics·Tina N MihmJames J Shepherd
Jun 19, 2013·Physical Review Letters·James J Shepherd, Andreas Grüneis
Jun 11, 2013·Journal of Chemical Theory and Computation·Mauro Del BenJoost VandeVondele
Oct 19, 2017·Journal of Chemical Theory and Computation·Benjamin FiedlerJoachim Friedrich

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Software Mentioned

CRYSCOR
CRYSTAL
MOLPRO
VASP

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