Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals
Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining low(est) energy structures. Coulomb energies of possible configurations generally show a satisfactor...
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| Published in | npj computational materials Vol. 11; no. 1; pp. 202 - 13 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
London
Nature Publishing Group UK
01.07.2025
Nature Publishing Group Nature Portfolio |
| Subjects | |
| Online Access | Get full text |
| ISSN | 2057-3960 2057-3960 |
| DOI | 10.1038/s41524-025-01690-7 |
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| Abstract | Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining low(est) energy structures. Coulomb energies of possible configurations generally show a satisfactory correlation to computed energies at higher levels of theory and thus allow to screen for minimum-energy structures. Employing an expansion into a binary optimization problem, we obtain an efficient Coulomb energy optimizer using Monte Carlo and Genetic Algorithms. The presented optimization package, GOAC (Global Optimization of Atomistic Configurations by Coulomb), can achieve a speed up of several orders of magnitude compared to existing software. In this work, heuristic optimization on various material classes is performed. Thus, GOAC provides an efficient method for constructing low-energy atomistic models for ionic multi-element materials with gigantic configurational spaces. |
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| AbstractList | Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining low(est) energy structures. Coulomb energies of possible configurations generally show a satisfactory correlation to computed energies at higher levels of theory and thus allow to screen for minimum-energy structures. Employing an expansion into a binary optimization problem, we obtain an efficient Coulomb energy optimizer using Monte Carlo and Genetic Algorithms. The presented optimization package, GOAC (Global Optimization of Atomistic Configurations by Coulomb), can achieve a speed up of several orders of magnitude compared to existing software. In this work, heuristic optimization on various material classes is performed. Thus, GOAC provides an efficient method for constructing low-energy atomistic models for ionic multi-element materials with gigantic configurational spaces. Abstract Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining low(est) energy structures. Coulomb energies of possible configurations generally show a satisfactory correlation to computed energies at higher levels of theory and thus allow to screen for minimum-energy structures. Employing an expansion into a binary optimization problem, we obtain an efficient Coulomb energy optimizer using Monte Carlo and Genetic Algorithms. The presented optimization package, GOAC (Global Optimization of Atomistic Configurations by Coulomb), can achieve a speed up of several orders of magnitude compared to existing software. In this work, heuristic optimization on various material classes is performed. Thus, GOAC provides an efficient method for constructing low-energy atomistic models for ionic multi-element materials with gigantic configurational spaces. |
| ArticleNumber | 202 |
| Author | Köster, Konstantin Kaghazchi, Payam Binninger, Tobias |
| Author_xml | – sequence: 1 givenname: Konstantin surname: Köster fullname: Köster, Konstantin organization: Materials Synthesis and Processing (IMD-2), Institute of Energy Materials and Devices, Forschungszentrum Jülich GmbH, MESA+ Institute, University of Twente – sequence: 2 givenname: Tobias surname: Binninger fullname: Binninger, Tobias organization: Theory and Computation of Energy Materials (IET-3), Institute of Energy Technologies, Forschungszentrum Jülich GmbH – sequence: 3 givenname: Payam surname: Kaghazchi fullname: Kaghazchi, Payam email: p.kaghazchi@fz-juelich.de organization: Materials Synthesis and Processing (IMD-2), Institute of Energy Materials and Devices, Forschungszentrum Jülich GmbH, MESA+ Institute, University of Twente |
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| Title | Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals |
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