التفاصيل البيبلوغرافية
| العنوان: |
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches. |
| المؤلفون: |
Franco, Lizeth, Bonfil-Rivera, Iván A., Huan Lew-Yee, Juan Felipe, Piris, Mario, M. del Campo, Jorge, Vargas-Hernández, Rodrigo A. |
| المصدر: |
Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-9, 9p |
| مصطلحات موضوعية: |
NATURAL orbitals, NATURAL numbers, ELECTRON pairs, FUNCTIONALS, PARAMETERIZATION |
| مستخلص: |
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an innovative parametrization of the occupation numbers that takes advantage of the electron-pairing approach used in Piris natural orbital functionals through the adoption of the softmax function, a pivotal component in modern deep-learning models. Our approach not only ensures adherence to the N-representability of the first-order reduced density matrix (1RDM) but also significantly enhances the computational efficiency of 1RDM functional theory calculations. The effectiveness of this alternative parameterization approach was assessed using the W4-17-MR molecular set, which demonstrated faster and more robust convergence compared to previous implementations. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
Find this article in full text from Scitation.