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pro vyhledávání: '"Bučko, Tomáš"'
Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning method for predicting polarizabilities with the goal of providing Raman spectra from molecular dynamics trajec
Externí odkaz:
http://arxiv.org/abs/2307.10578
Autor:
Herzog, Basile, da Silva, Mauricio Chagas, Casier, Bastien, Badawi, Michael, Pascale, Fabien, Bucko, Tomas, Lebegue, Sebastien, Rocca, Dario
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 ab initio theory and/or to apply highly expensive computational methods
Externí odkaz:
http://arxiv.org/abs/2110.06818
Publikováno v:
Journal of Chemical Physics; 5/7/2024, Vol. 160 Issue 17, p1-9, 9p
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
Autor:
Casier, Bastien, da Silva, Mauricio Chagas, Badawi, Michael, Pascale, Fabien, Bučko, Tomáš, Lebègue, Sébastien, Rocca, Dario
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. With the aim of improving the accuracy of predictions, a large number of
Externí odkaz:
http://arxiv.org/abs/2011.07302
Publikováno v:
Phys. Rev. Materials 3, 040801 (2019)
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated wave-function methods. We demonstrate the power of the method by comput
Externí odkaz:
http://arxiv.org/abs/1904.05605
Akademický článek
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Publikováno v:
Journal of Chemical Physics; 1/7/2024, Vol. 160 Issue 1, p1-10, 10p
Publikováno v:
In Journal of Catalysis September 2022 413:786-802
Publikováno v:
J. Chem. Theory Comput., 2015, 12, pp 5920-5930
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 der Waals approaches with essentially no extra numerical cost. For non-
Externí odkaz:
http://arxiv.org/abs/1703.08786