2 papers
cs.CE2020
Crystal Structure Prediction via Oblivious Local Search
Dmytro Antypov, Argyrios Deligkas, Vladimir Gusev +3
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and…
cond-mat.soft2005
Incorporation of excluded volume correlations into Poisson-Boltzmann theory
D. Antypov, M. Barbosa, C. Holm
We investigate the effect of excluded volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core…