3 papers
physics.chem-ph2018
New approach for multiconfigurational Exchange-Correlation Functional
Sergey Gusarov, Yurii Dmitriev
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently…
cond-mat.mtrl-sci2011
Single-sided-hydrogenated graphene: Density functional theorypredictions
Bhalchandra S. Pujari, Sergey Gusarov, Michael Brett +1
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a…
quant-ph1995
Dynamic Polarization of the LiH Molecule in Strong Light Field in Anomalous-Dispersion Domain
A. V. Shtoff, Yu. Yu. Dmitriev, S. I. Gusarov
A new method is proposed to calculate the polarization vector of a molecule in a monochromatic external field in the anomalous-despersion domain. The method takes into account the…