26 citations · 43 across the 7 of their papers we have counts for
7 papers
Simulation of strongly quantum-degenerate uniform electron gas using the pseudo-fermion method
Yunuo Xiong, Tommaso Morresi, Hongwei Xiong
For strongly quantum-degenerate systems at finite temperatures, the fermion sign problem remains the major obstacle to first-principles simulations. In this work, we apply the rece…
Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics
Romain Taureau, Marco Cherubini, Tommaso Morresi +1
We study the structural phase transition, originally associated with the highest superconducting critical temperature measured in high-pressure sulfur hydride. A quantitative…
Reciprocal space temperature-dependent phonons method from ab-initio dynamics
Ibrahim Buba Garba, Tommaso Morresi, Charles Bouillaguet +2
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling tim…
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…
Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
Kousuke Nakano, Tommaso Morresi, Michele Casula +2
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is suc…