Journal of Physical Chemistry A, volume 124, issue 13, pages 2700-2707

Simple Automatized Tool for Exchange-Correlation Functional Fitting

Publication typeJournal Article
Publication date2020-03-02
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor2.9
ISSN10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Density functional theory is, perhaps, the most popular and convenient tool in computational chemistry. DFT methods allow to solve different chemical tasks with a good balance of accuracy and computational time. Dozens of existing functionals cover majority of possible systems, and the development of new ones is still ongoing. However, despite the existence of different databases with accurate quantum-chemical data, the functional design remains a complicated and time-demanding task. Here we propose a novel approach simplifying and accelerating this process. The approach is based on Bayesian search with stochastic sub-sampling, that allows to consider 'history' of fitting steps, reduces computational time on each step and avoiding overfitting to training data. Besides general testing of the approach efficiency, we also showed an example of training specialized DFT functionals, outperforming popular ones. The approach is presented as a free code with built-in analysis tools. Using the code with appropriate reference database can help constructing DFT approximation for highly specialized task.

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American Chemical Society (ACS)
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GOST Copy
Mitrofanov A. et al. Simple Automatized Tool for Exchange-Correlation Functional Fitting // Journal of Physical Chemistry A. 2020. Vol. 124. No. 13. pp. 2700-2707.
GOST all authors (up to 50) Copy
Mitrofanov A., Korolev V., Andreadi N., Petrov V. G., Kalmykov S. N. Simple Automatized Tool for Exchange-Correlation Functional Fitting // Journal of Physical Chemistry A. 2020. Vol. 124. No. 13. pp. 2700-2707.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1021/acs.jpca.9b09093
UR - https://doi.org/10.1021%2Facs.jpca.9b09093
TI - Simple Automatized Tool for Exchange-Correlation Functional Fitting
T2 - Journal of Physical Chemistry A
AU - Mitrofanov, Artem
AU - Korolev, Vadim
AU - Petrov, Vladimir G
AU - Andreadi, Nikolai
AU - Kalmykov, Stepan N.
PY - 2020
DA - 2020/03/02 00:00:00
PB - American Chemical Society (ACS)
SP - 2700-2707
IS - 13
VL - 124
SN - 1089-5639
SN - 1520-5215
ER -
BibTex |
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BibTex Copy
@article{2020_Mitrofanov
author = {Artem Mitrofanov and Vadim Korolev and Vladimir G Petrov and Nikolai Andreadi and Stepan N. Kalmykov},
title = {Simple Automatized Tool for Exchange-Correlation Functional Fitting},
journal = {Journal of Physical Chemistry A},
year = {2020},
volume = {124},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021%2Facs.jpca.9b09093},
number = {13},
pages = {2700--2707},
doi = {10.1021/acs.jpca.9b09093}
}
MLA
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MLA Copy
Mitrofanov, Artem, et al. “Simple Automatized Tool for Exchange-Correlation Functional Fitting.” Journal of Physical Chemistry A, vol. 124, no. 13, Mar. 2020, pp. 2700-2707. https://doi.org/10.1021%2Facs.jpca.9b09093.
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