Comparative study of DFT methods applied to small titanium oxygen compounds

• The performance of a number of different local and nonlocal density functional theory (DFT) methods has been investigated for some small titanium-oxygen systems. Equilibrium geometries, ionization potentials, dipole moments, atomization energies, and harm

Keyword

DENSITY FUNCTIONAL CALCULATIONS; LOW-LYING STATES; EXCHANGE-ENERGY; BOND-ENERGIES; HARTREE-FOCK; BASIS-SETS; CLUSTERS; APPROXIMATION; GAS; TIO

Publication and Content Type

vet (subject category)

art (subject category)