3 papers
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2024
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…