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| Artikel-Nr.: 858A-9783030402440 Herst.-Nr.: 9783030402440 EAN/GTIN: 9783030402440 |
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![](/p.gif) | Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. Weitere Informationen: ![](/p.gif) | ![](/p.gif) | Author: | Kristof T. Schütt; Stefan Chmiela; O. Anatole von Lilienfeld; Alexandre Tkatchenko; Koji Tsuda; Klaus-Robert Müller | Verlag: | Springer International Publishing | Sprache: | eng |
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![](/p.gif) | Weitere Suchbegriffe: generative models; kernel methods; Material Modeling; Neural Networks; gaussian regression; atomistic simulation; polymer genome; bayesian optimization; Quantum Chemistry, generative models, kernel methods, material modeling, neural networks, gaussian regression, atomistic simulation, polymer genome, bayesian optimization, quantum chemistry |
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