Reduced Density-Matrix Functional Theory: Improving its foundation

Self-consistent-field method for correlated many-electron systems with an entropic cumulant energy

5 Oct 2022, 12:00

30m

Sala Leonardi (ECT*)

Speaker

Jian Wang

Description

Using an entropic functional for the correlation energy, an SCF method is found within the density-matrix functional theory. The method is efficient as the SCF method in Hartree-Fock or DFT theory.