128 citations · 253 across the 7 of their papers we have counts for
7 papers
Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
David A. Egger, Manuel Grumet, Tomáš Bučko
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of R…
Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra
Manuel Grumet, Clara von Scarpatetti, Tomáš Bučko +1
Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning method for predicting polarizabilities w…
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
Basile Herzog, Mauricio Chagas da Silva, Bastien Casier +5
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of a…
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
Bastien Casier, Mauricio Chagas da Silva, Michael Badawi +4
Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad range of systems. Wi…
A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations
Tim Gould, Sébastien Lebègue, János G. Ángyán +1
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van d…
coefficients and dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table
Tim Gould, Tomas Bucko
Using time-dependent density functional theory (tdDFT) with exchange kernels we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ns i…
A comment on "Interlayer interactions in graphites" [Chen et al., Sci. Rep. 3, 3046 (2013)]
Tim Gould, Tomas Bucko, Sebastien Lebegue
Determining the material properties of layered systems like graphite and bigraphene from \emph{ab initio} calculations is very difficult. This is mostly due to the complex van der…