3 papers
cond-mat.stat-mech2026
Structural Origin of Water Heat Capacity Anomaly from Classical and Quantum Simulations
Kam-Tung Chan, Dylan A. Folkner, Margaret L. Berrens +4
Water isobaric heat capacity is anomalously large under ambient conditions and exhibits a sharp maximum upon supercooling. Using classical and path-integral molecular dynamics with…
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
Elastic moduli and thermal conductivity of quantum materials at finite temperature
Dylan A. Folkner, Zekun Chen, Giuseppe Barbalinardo +2
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-…