Hong-Ming Weng

Finite-temperature adiabatic-connection reduced density-matrix functional theory: a unified framework for i-DMFT and TAO-DFT

Accurately describing chemical bond breaking requires capturing strong/static electron correlation, a major challenge for single-reference self-consistent-field methods such as Hartree--Fock and Kohn--Sham density-functional theory (DFT). Fractional occupations substantially improve this situation, as demonstrated by i...