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.
and Ernzerhof, Matthias and Burke, Kieron , year =
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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.
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
Experimental synthesis of phosphorus-doped triangulene superatomic graphene exhibiting tunable flat bands and half-metallic magnetism via oxygen functionalization.
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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.