Tight-Binding Approximation-Enhanced Global Optimization.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00039
Abstract: Solving and predicting atomic structures from first-principles methodologies is limited by the computational cost of exploring the search space, even when relatively inexpensive density functionals are used. Here, we present an efficient approach where the… read more here.
Keywords: tight binding; enhanced global; global optimization; approximation enhanced ... See more keywords