4 papers · 1 filter
Unusual electronic properties of sub-nanosized magnesium clusters
Stanislav K. Ignatov, Artëm E. Masunov
The electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structura…
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…
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…
When Density Functional Theory goes wrong and how to fix it: spin balanced unrestricted Kohn-Sham formalism
Artem Masunov
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unr…