Optimal Transport Meets Electronic Density Functional Theory
speaker: Paola Gori-Giorgi (Free University Amsterdam, The Netherlands)abstract: Electronic structure calculations are at the very heart of predictive material science, chemistry and biochemistry. Their goal is to solve, in a reliable and computationally affordable way, the many-electron problem, a complex combination of quantum-mechanical and many-body effects. The most widely used technique, which achieves a reasonable compromise between accuracy and computational cost, is Kohn-Sham (KS) density-functional theory (DFT). Although exact in principle, practical implementations of KS-DFT must heavily rely on approximations for the so-called exchange-correlation functional. After an introduction on KS-DFT, it will be shown that an important piece of exact information on the exchange-correlation functional can be formulated as an optimal transport problem with cost function given by the Coulomb repulsive potential. The implications for practical applications of KS-DFT will be discussed with some examples.
timetable:
Thu 8 Nov, 11:30 - 12:20, Aula Dini
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