Modified LAPW approach reaches Hartree-Fock limit total energies for solids and molecules at few μHa precision by constructing basis functions consistently with the HF Hamiltonian.
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MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Hartree-Fock Limit for Energies in Solids
Modified LAPW approach reaches Hartree-Fock limit total energies for solids and molecules at few μHa precision by constructing basis functions consistently with the HF Hamiltonian.
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.