A Caltech Library Service

Machine-learned prediction of the electronic fields in a crystal

Teh, Ying Shi and Ghosh, Swarnava and Bhattacharya, Kaushik (2021) Machine-learned prediction of the electronic fields in a crystal. Mechanics of Materials, 163 . Art. No. 104070. ISSN 0167-6636. doi:10.1016/j.mechmat.2021.104070.

[img] PDF - Accepted Version
See Usage Policy.

[img] PDF - Submitted Version
Creative Commons Attribution.


Use this Persistent URL to link to this item:


We propose an approach for exploiting machine learning to approximate electronic fields in crystalline solids subjected to deformation. Strain engineering is emerging as a widely used method for tuning the properties of materials, and this requires repeated density functional theory calculations of the unit cell subjected to strain. Repeated unit cell calculations are also required for multi-resolution studies of defects in crystalline solids. We propose an approach that uses data from such calculations to train a carefully architected machine learning approximation. We demonstrate the approach on magnesium, a promising light-weight structural material: we show that we can predict the energy and electronic fields to the level of chemical accuracy, and even capture lattice instabilities.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Teh, Ying Shi0000-0003-1743-4158
Ghosh, Swarnava0000-0003-3800-5264
Bhattacharya, Kaushik0000-0003-2908-5469
Additional Information:© 2021 Published by Elsevier Ltd. Received 16 April 2021, Revised 17 July 2021, Accepted 14 September 2021, Available online 25 September 2021. We are grateful to the De Logi foundation and the Army Research Laboratory, USA (under Cooperative Agreement Number W911NF-12-2-0022) for their generous support of the research. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the Army Research Laboratory or the U.S. Government. The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Funding AgencyGrant Number
Caltech De Logi FundUNSPECIFIED
Army Research LaboratoryW911NF-12-2-0022
Subject Keywords:Machine learning; First principles calculations; Density Functional Theory; Material Instability
Record Number:CaltechAUTHORS:20210412-100652607
Persistent URL:
Official Citation:Ying Shi Teh, Swarnava Ghosh, Kaushik Bhattacharya, Machine-learned prediction of the electronic fields in a crystal, Mechanics of Materials, Volume 163, 2021, 104070, ISSN 0167-6636,
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:108693
Deposited By: Tony Diaz
Deposited On:12 Apr 2021 17:16
Last Modified:14 Oct 2021 15:55

Repository Staff Only: item control page