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Paola Gori-Giorgi - Large-coupling strength expansion in DFT and Hartree-Fock adiabatic connections

Recorded 14 April 2022. Paola Gori-Giorgi of Vrije Universiteit Amsterdam presents "Large-coupling strength expansion in DFT and Hartree-Fock adiabatic connections" at IPAM's Model Reduction in Quantum Mechanics Workshop.
Abstract: In this talk I will review and put into perspective several results on the large-coupling strength expansion of two adiabatic connections (AC) widely used in electronic structure theory. The first one is the density fixed AC of DFT that connects the Kohn-Sham determinant with the physical state. Its large-coupling strength limit defines a multimarginal optimal transport problem, also known in physics as the strictly-correlated-electrons (SCE) functional. The second one is the AC that connects the Hartree-Fock Slater determinant with the physical state and has as small-coupling expansion the Møller-Plesset perturbation theory. I will discuss differences and similarities between the two large-coupling strength expansions and their use in designing and improving approximations in quantum chemistry.

Learn more online at: http://www.ipam.ucla.edu/programs/workshops/workshop-ii-model-reduction-in-quantum-mechanics/?tab=schedule

Видео Paola Gori-Giorgi - Large-coupling strength expansion in DFT and Hartree-Fock adiabatic connections канала Institute for Pure & Applied Mathematics (IPAM)
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14 апреля 2022 г. 23:54:05
00:45:01
Institute for Pure & Applied Mathematics (IPAM)
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