Książki, rozdziały (WFAIS) Przeglądanie wg słów kluczowych "Finite basis Set Implementation"

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Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework

Singh, Aditi; Kumar, Vignesh Balaji; Grabowski, Ireneusz; Śmiga, Szymon (Elsevier, 2023)

The numerical evidence is provided showing that the physical solutions, in a finite basis set, of the optimized effective potential equations (OEP) in the context of the Kohn-Sham Density Functional Theory (KS-DFT) can ...