Już 26 marca 2026 roku o godz. 12:30 w Audytorium Aleksandra Jabłońskiego prof. Tomasz Wesołowski (University of Geneva) wygłosi wykład pt. "Applying the Hohenberg-Kohn theorems to purposes you wouldn’t have thought of".
Streszczenie:
Two Hohenberg-Kohn theorems (HKT) [1] provide underlying foundations beyond a large class of computational methods aiming at approximate solution of electronic Schrödinger equation known collectively as "DFT methods”. Owing to HKT and the introduction of auxiliary quantities to represent electron densities such as orbitals, the working equations for minimisation of the Hohenberg-Kohn energy functional could be formulated (Kohn-Sham- and Generalized Kohn-Sham formulations of DFT)could be formulated. Without introducing such auxiliary descriptors, practical applications of HKT face insurmountable difficulties as witnessed by slow progress in so called orbital-free DFT [2].
In the talk, the working equations for minimsation of the Hohenberg-Kohn energy, featuring yet another set of auxiliary descriptors of the electron density (NA-electron embedded wavefunction and NB-electron density)[3] will be presented. We refer to this formalism as Frozen-Density Embedding Theory, FDET. Extensions of FDET to non-variational methods and for excited states will also be presented together with the corersponding underlying principles. The formalism will be illustrated by various possible practical applications in multi-scale simulations of embedded will be presented. In the final part, our recent formal results concerning the conditions for existence of the multiplicative embedding potential[4] will be discussed.
[1] P. Hohenberg, W. Kohn, Phys. Rev., 140, B864 (1964).
[2] Recent Progress in Orbital-free Density Functional Theory, T.A. Wesolowski and Y.A. Wang (Eds.), World Scientific 2013.
[3] T.A. Wesolowski, Phys. Rev. A. 77, 012504 (2008).
[4] T.A. Wesolowski, J.Chem.Phys., 163, 164112 (2025).
Organizatorem Kolokwium Czwartkowego jest Instytut Fizyki UMK w Toruniu.