3 papers
cond-mat.mtrl-sci2026
Meta-generalized gradient approximation made in the Hartree gauge
Yan Oueis, Akilan Ramasamy, James W. Furness +3
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm s…
cond-mat.mtrl-sci2025
Towards chemical accuracy for chemi- and physisorption with an efficient density functional
Manish Kothakonda, Ruiqi Zhang, Jinliang Ning +4
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challengi…
cond-mat.mtrl-sci2025
Advances and challenges of SCAN and r2SCAN density functionals in transition-metal compounds
Yubo Zhang, Akilan Ramasamy, Kanun Pokharel +4
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a di…