699 citations · 733 across the 5 of their papers we have counts for
6 papers
Renormalized site density functional theory
Gennady N. Chuev, Marina V. Fedotova, Marat Valiev
Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Nature of metal-nonmetal transition in metal-ammonia solutions. II. From uniform metallic state to inhomogeneous electronic microstructure
Gennady N. Chuev, Pascal Quemerais
Applying semi-analytical models of nonideal plasma, we evaluate the behavior of the metallic phase in metal-ammonia solutions (MAS). This behavior is mainly controlled by the degen…
Nature of the metal-nonmetal transition in metal-ammonia solutions. I. Solvated electrons at low metal concentrations
Gennady N. Chuev, Pascal Quemerais, Jason Crain
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammoni…
Herzfeld instability versus Mott transition in metal-ammonia solutions
Gennady N. Chuev, Pascal Quemerais
Although most metal-insulator transitions in doped insulators are generally viewed as Mott transitions, some systems seem to deviate from this scenario. Alkali metal-ammonia soluti…
Fundamental measure theory of hydrated hydrocarbons
Victor F. Sokolov, Gennady N. Chuev
To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to…