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SUMMARY:A Straightforward and Efficient Approach for Enhancing Energetics 
 within the Framework of Density-Corrected Density Functional Theory - Dani
 el Graf\, University of Cambridge\, Cambridge\, United Kingdom
DTSTART:20230612T133000Z
DTEND:20230612T140000Z
UID:TALK201958@talks.cam.ac.uk
CONTACT:Maria-Andreea Filip
DESCRIPTION:Density functional theory (DFT) is widely recognised for its c
 ost-effectiveness\nand is extensively used in chemistry\, physics\, and ma
 terial science. However\,\nstandard density functional approximations (DFA
 s) suffer from various inherent\nissues\, one prominent among them being t
 he over-delocalisation of charge. This\ncharge over-delocalisation can lea
 d to inaccurate densities and\,\nconsequently\, significant errors in ener
 getic properties.\nPrevious research by Burke and colleagues[1] demonstrat
 ed that these so-called \ndensity-driven errors can be separated from func
 tional errors and efficiently \naddressed by evaluating the density functi
 onal on the Hartree-Fock (HF) \ndensity instead of the self-consistent one
 \, leading to the development of \ndensity-corrected Hartree-Fock density 
 functional theory (DC(HF)-DFT).\n\nIn this forthcoming talk\, we present a
  straightforward yet efficient\nprocedure for conducting DC(HF)-DFT calcul
 ations. Our approach involves\nincorporating a non-interacting kinetic ene
 rgy-based heuristic to determine\nwhether the self-consistent DFA density 
 should be replaced by the HF density.\nAdditionally\, we introduce a proce
 dure that optimises the utilisation of\ncomputed quantities required for D
 C(HF)-DFT. This involves evaluating a related\nhybrid functional with mini
 mal computational cost\, enabling us not only to\n"correct" the density bu
 t also the functional itself. Furthermore\, we\nextend these ideas to doub
 le-hybrids\, enhancing the applicability of our\nprocedures.\n\nTo substan
 tiate the effectiveness and efficiency of our proposed methodologies\,\nwe
  showcase results obtained from a diverse range of chemical problems sourc
 ed\nfrom the GMTKN55[2] database. The results demonstrate that our procedu
 res\nsignificantly enhance the accuracy of DFA calculations while maintain
 ing\ncomputational efficiency to a large extent.\n\nS. Vuckovic\, S. Song\
 , J. Kozlowski\, E. Sim\, K. Burke \nJ. Chem. Theory Comput. 15\, 6636 (20
 19).\n\nL. Goerigk\, A. Hansen\, C. Bauer\, S. Ehrlich\, A. Najibi\, S. Gr
 imme \nPhys. Chem. Chem. Phys. 19\, 32184 (2017).\n
LOCATION:Yusuf Hamied Department of Chemistry\, Todd-Hamied Room
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