Efficient variable cell shape geometry optimization

DOI10.1016/J.JCPX.2023.100131arXiv2206.07339MaRDI QIDQ6145474

Marco Krummenacher, Moritz Gubler, Hannes Huber, Stefan Goedecker

Publication date: 9 January 2024

Published in: Journal of Computational Physics: X (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2206.07339

zbMATH Keywords

potential energy surfacecomputational physicsmaterials sciencestructure predictiongeometry optimizationvariable cell shape

Mathematics Subject Classification ID

Mathematical programming (90Cxx) Numerical methods for mathematical programming, optimization and variational techniques (65Kxx) Quantum theory (81-XX)

Cites Work

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• Ab initio molecular simulations with numeric atom-centered orbitals
• A Family of Variable-Metric Methods Derived by Variational Means
• A new approach to variable metric algorithms
• The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations
• Conditioning of Quasi-Newton Methods for Function Minimization

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