Tight-Binding Approximation-Enhanced Global Optimization

Van den Bossche, M; Gronbeck, H; Hammer, B

Van den Bossche, M (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA.; Van den Bossche, M (reprint author), Univ Iceland, Sci Inst, IS-107 Reykjavik, Iceland.; Van den Bossche, M (reprint author), Univ Iceland, Fac Phys Sci, IS-107 Reykjav

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018; 14 (5): 2797

Abstract

Solving and predicting atomic structures from first principles methodologies is limited by the computational cost of exploring the search space, even ......

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