4 papers
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…
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…
Resonant inelastic x-ray scattering in warm-dense Fe compounds beyond the SASE FEL resolution limit
Alessandro Forte, Thomas Gawne, Karim K. Alaa El-Din +19
Resonant inelastic x-ray scattering (RIXS) is a widely used spectroscopic technique, providing access to the electronic structure and dynamics of atoms, molecules, and solids. Howe…
Efficient prediction of attosecond two-colour pulses from an X-ray free-electron laser with machine learning
Karim K. Alaa El-Din, Oliver G. Alexander, Leszek J. Frasinski +12
X-ray free-electron lasers are sources of coherent, high-intensity X-rays with numerous applications in ultra-fast measurements and dynamic structural imaging. Due to the stochasti…