Analytic second derivatives from auxiliary density perturbation theory

The working equations for the calculation of analytic second energy derivatives in the framework of auxiliary density functional theory (ADFT) are presented. The needed perturbations are calculated with auxiliary density perturbation theory (ADPT) which is extended to perturbation dependent basis an...

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Veröffentlicht in:	The Journal of chemical physics 2016-12, Vol.145 (22), p.224103-224103
Hauptverfasser:	Delgado-Venegas, Rogelio Isaac, Mejía-Rodríguez, Daniel, Flores-Moreno, Roberto, Calaminici, Patrizia, Köster, Andreas M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon Density functional theory Derivatives Finite difference method Fullerenes Icosahedral phase Mathematical analysis Perturbation methods Perturbation theory Processors
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