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Add AiiDA student project #35
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[^Blondel2024]: Blondel, Mathieu, and Vincent Roulet. "The elements of differentiable programming." arXiv preprint [arXiv:2403.14606](https://arxiv.org/abs/2403.14606) (2024). | ||
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[^Sapienza2024]: Sapienza, F., Bolibar, J., Schäfer, F., Groenke, B., Pal, A., Boussange, V., Heimbach, P., Hooker, G., Pérez, F., Persson, P.O. and Rackauckas, C., 2024. Differentiable Programming for Differential Equations: A Review. arXiv preprint [arXiv:2406.09699](https://arxiv.org/abs/2406.09699) | ||
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## High-throughput automated verification of DFTK on a large set of systems | ||
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Density-functional theory (DFT) calculations are a key tool used to simulate the properties of materials. | ||
There exist many implementations of DFT for solid-state physics (e.g. ABINIT, Quantum ESPRESSO, VASP), | ||
each solving the same problem in principle but with different internal choices and different sets of parameters. | ||
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To validate the consistency of these implementations, verification studies have been performed recently, | ||
such as [^VerificationStudy2023] built on top of [AiiDA](https://aiida.net). | ||
AiiDA is a software developed at the [THEOS group](http://theossrv1.epfl.ch/) here at EPFL, | ||
which simplifies and automates workflows for high-throughput studies. | ||
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In our group, we develop a new player in the field: | ||
the density-functional toolkit (DFTK). | ||
DFTK is a new implementation developed in collaboration with researchers all | ||
across the world and which enables joint research between | ||
mathematicians and scientists on first-principle materials simulations. | ||
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We have developed an interface between AiiDA and DFTK already, | ||
but it has only received limited usage and lacks automated handling of common failures. | ||
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The goal of this project is to extend the verification study to DFTK. | ||
We will start by running with the datasets from [^VerificationStudy2023]. | ||
Along the way, we will encounter many systems where convergence fails. | ||
We will implement automated error detection, handling, and restarting for the most common error cases. | ||
We will then extend the verification to larger and more complex systems. | ||
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. to more complex systems, which are known to difficult to converge even with established codes. |
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**Requirements:** | ||
Good programming skills, ideally Julia or Python; | ||
Experience in solid-state physics and materials modelling is a bonus; | ||
Experience with running DFT simulations and/or running programs on a supercomputer is a bonus. | ||
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[^VerificationStudy2023]: Bosoni, E., Beal, L., Bercx, M. et al. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. [Nat Rev Phys 6, 45–58 (2024).](https://doi.org/10.1038/s42254-023-00655-3) |
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link to DFTK maybe ?