4 papers · 1 filter
Ab initio High-Pressure Phase Diagrams of Al-Mg Alloys in the Low Solute Concentration Limit
Shambhu Bhandari Sharma, Shailesh Mehta, Dario Alfè
Binary alloy phase diagrams at high pressure are essential for understanding solidification and chemical partitioning in both engineered materials and planetary interiors, yet thei…
Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production
Narender Kumar, Shambhu Bhandari, Dario Alfè +2
This investigation demonstrates that the pentagonal PdTe (penta-PdTe) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by a bandgap of 1.87~e…
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…
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
Alfonso Annarelli, Dario Alfè, Andrea Zen
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary…