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physics.chem-ph2012
Numerical local "hybrid" functional treatment of selected diatomic molecules: comparison of energies and multipole moments to conventional hybrid functionals
Ivan A. Mikhailov, Olga A. Shukruto, Artem E. Masunov +1
New local "hybrid" functionals proposed by V. V. Karasiev in [J. Chem. Phys. {\bf 118}, 8567 (2003)] are benchmarked against nonlocal hybrid functionals. Their performance is teste…
physics.chem-ph2012
Application of self-consistent method to improve the performance of model exchange potentials
Valentin V. Karasiev, Eduardo V. Ludeña, Artëm E. Masunov
Self interaction error remains an impotrant problem in density functional theory. A number of approximations to exact exchange aimed to correct for this error while retainining com…