From the 1 of 4 linked papers with an AI index.
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4 papers
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
Ground-state path integral Monte Carlo simulations of positive ions in He clusters: bubbles or snowballs?
Stefano Paolini, Francesco Ancilotto, Flavio Toigo
The local order around alkali (Li and Na) and alkaline-eath (Be, Mg and Ca) ions in He clusters has been studied using ground-state path integral Monte Carl…
Computational spectroscopy of helium-solvated molecules: effective inertia, from small He clusters toward the nano-droplet regime
S. Paolini, S. Fantoni, S. Moroni +1
Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for ligh…
Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study
Paolo Cazzato, Stefano Paolini, Saverio Moroni +1
The rotational dynamics of CO single molecules solvated in small He clusters (CO@He_N) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N=30. Our result…