The Best DFT Functional Is the Ensemble of Functionals

Autor: Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral

Publikováno v: Advanced Science, Vol 11, Iss 47, Pp n/a-n/a (2024)

Abstract The development of better density functional theory (DFT) methods is one of the most active research areas, given the importance of DFT for ubiquitous molecular and materials simulations. However, this research primarily focuses on improving

Externí odkaz: https://doaj.org/article/a85e89baf3b34937b4ac830ff9eb1bc3

From simple molecules to nanotubes. Reliable predictions of ionization potentials from the ΔMP2-SCS methods

Autor: Szymon Śmiga, Sylwia Siecińska, Ireneusz Grabowski

Publikováno v: New Journal of Physics, Vol 22, Iss 8, p 083084 (2020)

The vertical ionization potentials for systems of various sizes, ranging from simple molecules, DNA/RNA bases, donor and acceptor organic molecular systems as well as nanotubes are calculated using the ΔMP2-SCS family of methods [Śmiga et al 2018 J

Externí odkaz: https://doaj.org/article/88822883996d447ab0af48d21d1e2a90

Polish Quantum Chemistry From Kołos to Now

Autor: Monika Musial, Ireneusz Grabowski

Polish Quantum Chemistry from Kołos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz

Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method

Autor: Szymon Śmiga, Ireneusz Grabowski, Bastien Mussard, Julien Toulouse, Mateusz Witkowski

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, In press, ⟨10.1021/acs.jctc.9b00807⟩

We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version using the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4dc5da20af0bdcad148565b4976af30
https://hal.sorbonne-universite.fr/hal-02420461

Theab initiodensity functional theory applied for spin-polarized calculations

Autor: Ireneusz Grabowski, Eduardo Fabiano, Szymon Śmiga, Volodymyr Marusiak

Publikováno v: The Journal of Chemical Physics. 152:054109

We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fde3089bfb24676c2f00aa755e5de7b
https://doi.org/10.1063/1.5128933