2 papers
cond-mat.mtrl-sci2026
MANDALA: An E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance
Bartosz Brzoza, Wiktoria Szopa, Zakaria Elabid +5
Electronic-structure calculations based on Kohn-Sham density functional theory remain indispensable in computational materials science and chemistry. Their computational cost, howe…
cond-mat.str-el2025
Two-legged approximation for building non-empirical hybrids and analyzing correlation at finite temperature
Brittany P. Harding, Francisca Sagredo, Vincent Martinetto +1
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly…