Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties-Reference-Cited by-同舟云学术

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Published:2022-01-07 Issue:1 Volume:156 Page:014115
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Nigam Jigyasa¹²^ORCID,Willatt Michael J.¹^ORCID,Ceriotti Michele¹²^ORCID

Affiliation:

1. Laboratory of Computational Science and Modeling, Institute of Materials, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

Funder

National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

H2020 European Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0072784

Reference63 articles.

1. Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

2. Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

3. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

4. Gaussian Process Regression for Materials and Molecules

5. Four Generations of High-Dimensional Neural Network Potentials

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