160 citations · 1.1k across the 30 of their papers we have counts for
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Predicting the Charge Density Response in Metal Electrodes
Andrea Grisafi, Augustin Bussy, Mathieu Salanne +1
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fie…
Thermal dependence of the hydrated proton and optimal proton transfer
Félix Mouhat, Matteo Peria, Tommaso Morresi +3
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing i…
Hydrogen phase-IV characterization by full account of quantum anharmonicity
Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula
We devise a framework to compute accurate phonons in molecular crystals even in case of strong quantum anharmonicity. Our approach is based on the calculation of the static limit o…
Probing anharmonic phonons by quantum correlators: A path integral approach
Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier +1
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correl…
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert +2
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework re…
Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation
R. Vuilleumier, N. Sator, B. Guillot
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the u…