2 papers
cond-mat.mtrl-sci2026
Finite-temperature adiabatic-connection reduced density-matrix functional theory: a unified framework for i-DMFT and TAO-DFT
Jingang Han, Huanjing Gong, Kai Luo +2
Accurately describing chemical bond breaking requires capturing strong/static electron correlation, a major challenge for single-reference self-consistent-field methods such as Har…
cond-mat.str-el2026
Iterative minimization in reduced density matrix functional theory for periodic systems
Kai Luo, Jingang Han, Peize Lin +3
Reduced density matrix functional theory (RDMFT) offers a route beyond Kohn-Sham density functional theory for strongly correlated systems, yet practical calculations for periodic…