https://www.selleckchem.com/pr....oducts/selnoflast.ht
These include the choice of exchange-correlation functional, basis set, the method of core-hole localization, and the use of periodic boundary conditions (PBC). We particularly focus on the choice of aperiodic or periodic description of systems and how spurious charge effects in periodic calculations affect the simulation outcomes. For the benefit of practitioners in the field, we discuss sensible default choices, limitations of the methods, and future prospects.We employ first-principles calculations to investigate the topological s
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