290 citations · 3.3k across the 60 of their papers we have counts for
6 papers · 1 filter
Quantum Rényi entropy by optimal thermodynamic integration paths
Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
Despite being a well-established operational approach to quantify entanglement, Rényi entropy calculations have been plagued by their computational complexity. We introduce here a…
Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
Raghavendra Meena, Guanna Li, Michele Casula
By means of quantum Monte Carlo (QMC) calculations from first principles, we study the ground-state properties of the narrowest zigzag graphene nanoribbon, with an infinite linear…
Photo-induced Dirac cone flattening in BaNiS
Nikolaj Bittner, Denis Golež, Michele Casula +1
Using a real-time implementation of the self-consistent method, we theoretically investigate the photo-induced changes in the electronic structure of the quasi two-dimensional…
Optical conductivity signatures of open Dirac nodal lines
D. Santos-Cottin, M. Casula, L. de' Medici +7
We investigate the optical conductivity and far-infrared magneto-optical response of BaNiS, a simple square-lattice semimetal characterized by Dirac nodal lines that disperse e…
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…
Accurate modeling of FeSe with screened Fock exchange and Hund's metal correlations
Tommaso Gorni, Pablo Villar Arribi, Michele Casula +1
We reproduce the electronic properties of FeSe in the high-temperature phase within an ab initio framework that includes screened Fock exchange and local dynamical correlations. We…