34 citations · 63 across the 6 of their papers we have counts for
6 papers
Simulation of ion track ranges in uranium oxide
Byoungseon Jeon, Mark Asta, Steven M. Valone +1
Direct comparisons between statistically sound simulations of ion-tracks and published experimental measurements of range densities of iodine implants in uranium dioxide have been…
Environment Dependent Charge Potential for Water
Krishna Muralidharan, Steven M. Valone, Susan R. Atlas
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer…
Energy dependence on fractional charge for strongly interacting subsystems
Steven M. Valone, Susan R. Atlas
The energies of a pair of strongly-interacting subsystems with arbitrary noninteger charges are examined from closed and open system perspectives. An ensemble representation of the…
An Empirical Charge Transfer Potential with Correct Dissociation Limits
Steven M. Valone, Susan R. Atlas
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast f…
Some Fundamental Properties of the Integer-States in Open-System, Ensemble Energy-Density Functional Theories
Steven M. Valone
Ensemble averages are an approximation technique for connecting macroscopic and microscopic properties of a system. For systems open with respect to exchange of particles with a ba…
Identification of the Chemical Potential of an Open System at 0 K with Functional Derivatives of the Integer-State Energy Density Functionals
Steven M. Valone
Open-system density functional theory may be formulated in terms of ensemble averages arising from interaction with a bath. The system is allowed to exchange particles with the bat…