1.9k citations · 3.3k across the 16 of their papers we have counts for
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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…