42 citations · 80 across the 7 of their papers we have counts for
7 papers
Quantum annealing for materials
Alfredo Fiorentino, Nicola Marzari
Finding the global minimum of a potential energy surface is a fundamental challenge in materials science, with applications ranging from protein folding to cluster physics and, mor…
kALDo 2.0: Scalable Thermal Transport from First Principles and Machine Learning Potentials
Giuseppe Barbalinardo, Zekun Chen, Dylan Folkner +5
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned intera…
Effects of colored disorder on the heat conductivity of SiGe alloys from first principles
Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni +1
Semiconducting alloys, in particular SiGe, have been employed for several decades as high-temperature thermoelectric materials. Devising strategies to reduce their thermal conducti…
Thermal transport in a 2D amorphous material
Yuxi Wang, Xingxing Zhang, Wujuan Yan +12
Two-dimensional (2D) crystals proved revolutionary soon after graphene was discovered in 2004. However, 2D amorphous materials only became accessible in 2020 and remain largely une…
Unearthing the foundational role of anharmonicity in heat transport in glasses
Alfredo Fiorentino, Enrico Drigo, Stefano Baroni +1
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic b…
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the G…
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…