Numerical Hartree–Fock calculations have been performed for the lowest terms of the dns2, dn+1s, and dn+2 configurations of the neutral transition metal atoms and the dns and dn...
This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for the prediction of lattice constants and band gaps using a set of 40 simple an...
A means of finding a compact orbital representation for the electronic transition density matrix is described. The technique utilizes the corresponding orbital transformation of...
A hybrid theory which combines the full nonlocal ``exact'' exchange interaction with the local spin-density approximation of density-functional theory is shown to lead to marked...
We report the first calculations carried out with a periodic boundary condition code capable of examining hybrid density-functional theory (DFT) for f-element solids. We apply i...
The predicted structures and electronic properties of CeO2 and Ce2O3 have been studied using conventional and hybrid density functional theory. The lattice constant and bulk mod...
We assess the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for the calculation of spin-orbit (SO) splittings and energy band gaps. We have employed a...
h-index: Number of publications with at least h citations each.