877 citations · 2.9k across the 44 of their papers we have counts for
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Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl
Alok Shukla, Michael Dolg, Peter Fulde +1
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method i…
Cohesive properties of alkali halides
Klaus Doll, Hermann Stoll
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crys…
Correlated ab-initio calculations for ground-state properties of II-VI semiconductors
Martin Albrecht, Beate Paulus, Hermann Stoll
Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence () correlations ar…
A Quantum Chemical Approach to Cohesive Properties of NiO
Klaus Doll, Michael Dolg, Peter Fulde +1
We apply ab-initio quantum chemical methods to calculate correlation effects on cohesive properties of NiO, thereby extending a recently proposed scheme to transition metal oxides…
A correlated ab initio treatment of the zinc-blende wurtzite polytypism of SiC and III-V nitrides
Beate Paulus, Fa-Jian Shi, Hermann Stoll
Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent field part of the calc…