63 citations · 117 across the 3 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…
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…
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…