Efficient variable cell shape geometry optimization

DOI10.1016/J.JCPX.2023.100131arXiv2206.07339MaRDI QIDQ6145474FDOQ6145474

Authors: Moritz Gubler, Marco Krummenacher, Hannes Huber, Stefan Goedecker 

Publication date: 9 January 2024

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

Abstract: A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that the method presented in this paper outperforms in most cases the standard optimization methods implemented in popular codes such as QUANTUM ESPRESSO and VASP. To motivate the variable cell shape optimization method presented in here, the eigenvalues of the lattice Hessian matrix are investigated thoroughly. It is shown that they change depending on the shape of the cell and the number of particles inside the cell. For certain cell shapes the resulting condition number of the lattice matrix can grow quadratically with respect to the number of particles. By a coordinate transformation which can be applied to all variable cell shape optimization methods, the undesirable conditioning of the lattice Hessian matrix is eliminated.

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

zbMATH Keywords

potential energy surfacestructure predictionmaterials sciencegeometry optimizationcomputational physicsvariable 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

• Title not available (Why is that?)
• A Family of Variable-Metric Methods Derived by Variational Means
• A new approach to variable metric algorithms
• Conditioning of Quasi-Newton Methods for Function Minimization
• The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations
• Ab initio molecular simulations with numeric atom-centered orbitals

This page was built for publication: Efficient variable cell shape geometry optimization

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6145474)