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报告题目：A Critical Evaluation of the Hybrid KS DFT Functionals Based on the KS Exchange-Correlation Potentials. The UMK26 hybrid functional.
报告时间：2026-10-15 10:00
报告人：Professor Ireneusz Grabowski
波兰哥白尼大学
报告地点：卢嘉锡楼202报告厅
转播地点：翔安校区能源材料大楼3号会议室2；漳州校区生化主楼307教室
报告摘要：
We have developed a methodology for evaluating the quality of hybrid exchange-correlation (XC) density functional approximations (DFAs) based on fundamental quantities, i.e., Kohn−Sham (KS) XC potentials, self-consistent electron densities, first ionization potentials (IPs), and total energies. Since the XC potentials, the primary objects in the current study, are not directly accessible for the hybrids, we calculate them by inverting the KS electron densities. Using this methodology, we tested 155 hybrid DFAs from the LIBXC library, with FCI and CCSD(T) as reference methods. [1] We have found that a group of functionals yields very good XC potentials, particularly those with a large mixture of Hartree−Fock exchange. Moreover, the value of IP strongly depends on the quality of the XC potential. Based on that, we show that the dominant qualitative features of correlation in hybrid DFAs do not arise primarily from the semilocal correlation functional itself, but instead from the difference between the semilocal exchange and exact-exchange contributions. This exchange-difference term is essential for restoring the physically correct structure of the correlation component of the exchange−correlation potential and the corresponding correlated density. In contrast, the semilocal correlation part acts mainly as a compensating contribution in the core and valence regions. Finally, we propose an interpretable construction principle for hybrid functionals in which the semilocal/exact-exchange difference is scaled in a controlled way. As a proof of concept, this methodology yields the simple global hybrid UMK26 functional.[3]
References
[1] V. Kumar, S. Śmiga, I. Grabowski, https://doi.org/10.18150/V4XZSF
[2] V. Kumar, S. Śmiga, I. Grabowski, J. Phys. Chem. Lett. 2024, 15, 10219−10229
[3] V. Kumar, S. Śmiga, R. Mendes, B. Jezierska, R. J. Bartlett, I. Grabowski,, JCTC 2026, XXX
报告人简介：
Ireneusz Grabowski is a physical sciences professor specializing in theoretical physics and quantum chemistry. He graduated from Nicolaus Copernicus University in Toruń, Poland (MSc in computer physics). In 1999, he received a Ph.D. in theoretical physics; in 2009, he obtained a habilitation degree; in 2015, he earned the title of professor.
His work focuses on developing new computational methods to correctly and effectively describe the electron correlation in the electronic structure of atoms, molecules, and solids. His research interests cover electron correlation effects in many-electron systems, many-body perturbation theory, coupled-cluster methods, density functional theory (DFT), orbital-dependent exchange-correlation functionals and OEP methods in DFT, noncovalent interactions, Grren Functions, and numerical methods in quantum chemistry and physics.
Since 1992, he has worked at the NCU in Toruń. He was a Director of the Institute of Physics at NCU in Toruń for almost twenty years. In the meantime, he was also working as a postdoc and visiting professor in the Quantum Theory Project at the University of Florida, USA; Istituto Nanoscienze-CNR, NNL-Lecce & Center for Biomolecular Nanotechnologies @UNILE, Italian Institute of Technology, Lecce, Italy; UPMC Sorbonne Universités, Paris, and Universität Erlangen-Nürnberg, Erlangen, Germany.
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