63 citations · 117 across the 3 of their papers we have counts for
7 papers
Bayesian Force Fields from Active Learning for Simulation of Inter-Dimensional Transformation of Stanene
Yu Xie, Jonathan Vandermause, Lixin Sun +2
We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions…
Interband tunneling effects on materials transport properties using the first principles Wigner distribution
Andrea Cepellotti, Boris Kozinsky
Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…
Generalization of Fourier's law into viscous heat equations
Michele Simoncelli, Nicola Marzari, Andrea Cepellotti
Heat conduction in dielectric crystals originates from the propagation of atomic vibrations, whose microscopic dynamics is well described by the linearized phonon Boltzmann transpo…
Optomechanical measurement of thermal transport in two-dimensional MoSe2 lattices
Nicolas Morell, Slaven Tepsic, Antoine Reserbat-Plantey +7
Nanomechanical resonators have emerged as sensors with exceptional sensitivities. These sensing capabilities open new possibilities in the studies of the thermodynamic properties i…
Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting
Wei Hu, Meiyue Shao, Andrea Cepellotti +5
We present an efficient way to solve the Bethe-Salpeter equation (BSE), a model for the computation of absorption spectra in molecules and solids that includes electron-hole excita…