From the 1 of 72 linked papers with an AI index.
29.3k citations · 52.4k across the 71 of their papers we have counts for
9 papers · 1 filter
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI quasi-2D single crystals is still controversial. We perform first-principles calculatio…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Stochastic perturbation theory: a prequel to Reptation Quantum Monte Carlo
Stefano Baroni
I present a different approach to Rayleigh-Schrödinger perturbation theory, based on Laplace transforms and polynomial theory, yielding an iterative expression for the perturbative…
Topology, oxidation states, and charge transport in ionic conductors
Paolo Pegolo, Stefano Baroni, Federico Grasselli
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle fo…
Growing borophene on metal substrates: a theoretical study of the role of oxygen on Al(111)
Mandana Safari, Erik Vesselli, Stefano de Gironcoli +1
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a -bonded 2D atomic network. However,…
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses
Alfredo Fiorentino, Stefano Baroni
We show that vertex corrections to the quasi-harmonic Green-Kubo theory of heat transport in insulators naturally lead to a generalisation of the expression for the conductivity th…