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Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...