Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 18, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3126249
Keywords
APW calculations; binding energy; dissociation energies; HF calculations; lithium compounds; perturbation theory
Funding
- Austrian Fonds zur Frderung der wissenschaftlichen Forschung [Y218]
- Austrian Science Fund (FWF) [Y218] Funding Source: Austrian Science Fund (FWF)
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We present an implementation of the canonical formulation of second-order Moller-Plesset (MP2) perturbation theory within the projector-augmented-wave method under periodic boundary conditions using a plane wave basis set. To demonstrate the accuracy of our approach we show that our result for the atomization energy of a LiH molecule at the Hartree-Fock+MP2 level is in excellent agreement with well converged Gaussian-type-orbital calculations. To establish the feasibility of employing MP2 perturbation theory in its canonical form to systems that are periodic in three dimensions we calculated the cohesive energy of bulk LiH.
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