3 papers
cond-mat.mtrl-sci2026
Towards viable H storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo
Yasmine S. Al-Hamdani, Dario Alfè, Dario Alfè +1
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO emissions. However, the current storage mechanism of hydrogen molecules in ca…
physics.comp-ph2025
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mol…
physics.chem-ph2025
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani +3
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many m…