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.
Transcorrelated wave-function framework for solids: An application to bulk and defected sili- con.Phys
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RC-xTC replaces the TC reference energy computed in a small basis with its larger-basis counterpart while retaining the small-basis correlation contribution, yielding improved atomization energies on the HEAT set.
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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.