3 papers
physics.chem-ph2026
Overfitting by design: neural network density functionals for water
Karim K. Alaa El-Din, Antonius v. Strachwitz, Ana Coutinho Dutra +1
In density functional theory, simpler exchange-correlation (XC) approximations such as the local density approximation (LDA) are favored for computational speed but rely on limited…
quant-ph2026
Expander attention as exchange-correlation
Karim K. Alaa El-Din, Antonius v. Strachwitz, Sam M. Vinko
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle…
cond-mat.mtrl-sci2026
Volume Collapse Without a Structural Transition in Shock-Compressed FeO
C. Crépisson, T. Stevens, M. Fitzgerald +121
We report x-ray diffraction and emission spectroscopy of FeO under laser-driven shock compression between 31-199 GPa. FeO retains the B1 (rocksalt) structure along the Hugoniot to…