Project ID: plumID:23.043
Name: Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling
Archive: https://github.com/lgigli/BTO-paper/archive/refs/heads/main.zip
Category: materials
Keywords: Barium Titanate, ferroelectric phase transition, Machine Learning, polarization order parameters
PLUMED version: 2.10-mod
Contributor: Lorenzo Gigli
Submitted on: 24 Oct 2023
Publication: L. Gigli, A. Goscinski, M. Ceriotti, G. A. Tribello. Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling
PLUMED input files
| File | Compatible with |
|---|---|
| metad-example/plumed.dat |   |
Last tested: 22 Apr 2024, 20:41:07
Project description and instructions
This project is associated with the recent preprint “Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling” by L. Gigli et al. and available on arXiv. In this work, we study the effect of system size in the thermodynamics of barium titanate, by performing metadynamics simulations with PLUMED, LAMMPS, i-Pi and librascal. Modifications to the PLUMED source code (forked from the hack-the-tree branch) were required for the construction of a custom collective variable that mimicks the polarization of the system. The github repository here provides links to the up-to-date versions of the codes used, instructions on how to install the software stack and an example of a metadynamics run.
Submission history
[v1] 24 Oct 2023: original submission
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