1.9k citations · 3.3k across the 16 of their papers we have counts for
16 papers
Unified Differentiable Learning of Electric Response
Stefano Falletta, Andrea Cepellotti, Anders Johansson +4
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due…
Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials
Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang +11
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' a…
Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations
Andrea Cepellotti, Jennifer Coulter, Anders Johansson +2
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling c…
Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
Natalya S. Fedorova, Andrea Cepellotti, Boris Kozinsky
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dyn…
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…
Boltzmann Transport in Nanostructures as a Friction Effect
Andrea Cepellotti, Nicola Marzari
Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomeno…
A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
Andrius Merkys, Nicolas Mounet, Andrea Cepellotti +3
In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. Howeve…
Transport Waves as Crystal Excitations
Andrea Cepellotti, Nicola Marzari
We introduce the concept of transport waves by showing that the linearized Boltzmann transport equation admits excitations in the form of waves that have well defined dispersion re…
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Nicolas Mounet, Marco Gibertini, Philippe Schwaller +8
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compoun…
Thermal transport in crystals as a kinetic theory of relaxons
Andrea Cepellotti, Nicola Marzari
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microsc…
AiiDA: Automated Interactive Infrastructure and Database for Computational Science
Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini +2
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still…