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Home > Seminars > 2012

Calculation of n-order derivatives of the energy in the scc-dftb method

Antonio Gamboa, LCPQ (Toulouse)

Séminaire LCPQ

Salle de séminaire IRSAMC

We present a method to calculate analytical n-order geometric derivatives of the energy obtained within the framework of the Density Functional based Tight Binding approach, a parameterized Density Functional Theory. The use of automatic differenciation technique allows the calculation of derivatives up to any order providing the computational facilities are sufficient.