Machine-learned approximations to Density Functional Theory Hamiltonians
10.1038/srep42669
Crossref journal-article
Springer Science and Business Media LLC
Scientific Reports (297)
Abstract

AbstractLarge scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest.

Bibliography

Hegde, G., & Bowen, R. C. (2017). Machine-learned approximations to Density Functional Theory Hamiltonians. Scientific Reports, 7(1).

Authors 2
  1. Ganesh Hegde (first)
  2. R. Chris Bowen (additional)
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Dates
Type When
Created 8 years, 6 months ago (Feb. 15, 2017, 5:33 a.m.)
Deposited 2 years, 8 months ago (Dec. 23, 2022, 3:10 p.m.)
Indexed 3 weeks, 5 days ago (Aug. 3, 2025, 12:08 a.m.)
Issued 8 years, 6 months ago (Feb. 15, 2017)
Published 8 years, 6 months ago (Feb. 15, 2017)
Published Online 8 years, 6 months ago (Feb. 15, 2017)
Funders 0

None

@article{Hegde_2017, title={Machine-learned approximations to Density Functional Theory Hamiltonians}, volume={7}, ISSN={2045-2322}, url={http://dx.doi.org/10.1038/srep42669}, DOI={10.1038/srep42669}, number={1}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Hegde, Ganesh and Bowen, R. Chris}, year={2017}, month=feb }