Już 29 stycznia 2026 roku o godz. 12:30 w Audytorium Aleksandra Jabłońskiego dr Szymon Śmiga (Instytut Fizyki UMK) wygłosi wykład pt. "Improving the Accuracy of Standard KS-DFT: Error Control and Optimal Tuning".
Streszczenie:
Hybrid exchange–correlation (XC) functionals are among the most widely used density functional approximations within Kohn–Sham density functional theory (KS-DFT). They combine a fraction of Hartree–Fock exact exchange (EXX) with semilocal exchange and correlation components, aiming to improve accuracy through a balanced treatment of competing errors. In this talk, I will discuss recent progress in understanding error compensation mechanisms within the hybrid-functional framework.
I will also introduce a new, simple, and practical approach for determining the screening parameter in range-separated hybrid functionals. The method relies only on the system’s total electron density and the DFT compressibility sum rule. The resulting screening parameter achieves excellent accuracy in particular for charge-transfer excitations and as a good starting point for G0W0 calculations. Overall, these results offer fresh insight into error balancing in KS-DFT and suggest promising directions for developing more accurate XC functionals.
Organizatorem Kolokwium Czwartkowego jest Instytut Fizyki UMK w Toruniu.