Adaptive hybrid density functionals

Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of freedom, hybrid density functional approximations have been wi...

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Hauptverfasser:	Khan, Danish, Price, Alastair James Arthur, Ach, Maximilian L, von Lilienfeld, O. Anatole
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Chemical Physics Physics - Computational Physics Physics - Data Analysis, Statistics and Probability
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