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@article{example2, | ||
title = {An example journal article}, | ||
author={Bighetti, Nelson and Ford, Robert}, | ||
journal = {Journal of Source Themes}, | ||
year = 2015, | ||
volume = 1, | ||
number = 1 | ||
} | ||
@article{Chen2023, | ||
abstract = {<p>A strategy is presented for the machine-learning emulation of electronic structure calculations carried out in the electronically grand-canonical ensemble. The approach relies upon a dual-learning scheme, where both the system charge and the system energy are predicted for each image. The scheme is shown to be capable of emulating basic electrochemical reactions at a range of potentials, and coupling it with a bootstrap-ensemble approach gives reasonable estimates of the prediction uncertainty. The method is also demonstrated to accelerate saddle-point searches, and to extrapolate to systems with one to five water layers. We anticipate that this method will allow for larger length- and time-scale simulations necessary for electrochemical simulations.</p>}, | ||
author = {Xi Chen and Muammar El Khatib and Per Lindgren and Adam Willard and Andrew J. Medford and Andrew A. Peterson}, | ||
doi = {10.1038/s41524-023-01007-6}, | ||
issn = {2057-3960}, | ||
issue = {1}, | ||
journal = {npj Computational Materials}, | ||
month = {5}, | ||
pages = {73}, | ||
title = {Atomistic learning in the electronically grand-canonical ensemble}, | ||
volume = {9}, | ||
url = {https://www.nature.com/articles/s41524-023-01007-6}, | ||
year = {2023}, | ||
} |
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