Tight-Binding Approximation-Enhanced Global Optimization
Artikel i vetenskaplig tidskrift, 2018

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 search is performed using density functional tight-binding, with an automatic adaptive parametrization scheme for the repulsive pair potentials. We successfully apply the method to the genetic algorithm optimization of bulk carbon, titanium dioxide, palladium oxide, and calcium hydroxide, and we assess the stability of the unknown crystal structure of palladium hydroxide.

Författare

Maxime van den Bossche

Háskóli Íslands

Brown University

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Bjørk Hammer

Aarhus Universitet

Journal of Chemical Theory and Computation

1549-9618 (ISSN) 1549-9626 (eISSN)

Vol. 14 5 2797-2807

Ämneskategorier

Annan kemi

Strukturbiologi

Teoretisk kemi

DOI

10.1021/acs.jctc.8b00039