IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v13y2022i1d10.1038_s41467-022-28122-0.html
   My bibliography  Save this article

Representing individual electronic states for machine learning GW band structures of 2D materials

Author

Listed:
  • Nikolaj Rørbæk Knøsgaard

    (Technical University of Denmark)

  • Kristian Sommer Thygesen

    (Technical University of Denmark)

Abstract

Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine leaning state-specific electronic properties. Specifically, we construct a fingerprint based on energy decomposed operator matrix elements (ENDOME) and radially decomposed projected density of states (RAD-PDOS), which are both obtainable from a standard density functional theory (DFT) calculation. Using such fingerprints we train a gradient boosting model on a set of 46k G0W0 quasiparticle energies. The resulting model predicts the self-energy correction of states in materials not seen by the model with a mean absolute error of 0.14 eV. By including the material’s calculated dielectric constant in the fingerprint the error can be further reduced by 30%, which we find is due to an enhanced ability to learn the correlation/screening part of the self-energy. Our work paves the way for accurate estimates of quasiparticle band structures at the cost of a standard DFT calculation.

Suggested Citation

  • Nikolaj Rørbæk Knøsgaard & Kristian Sommer Thygesen, 2022. "Representing individual electronic states for machine learning GW band structures of 2D materials," Nature Communications, Nature, vol. 13(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-28122-0
    DOI: 10.1038/s41467-022-28122-0
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-022-28122-0
    File Function: Abstract
    Download Restriction: no

    File URL: https://libkey.io/10.1038/s41467-022-28122-0?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Ce Yang & Haiyan Wang & Jiaxin Bai & Tiancheng He & Huhu Cheng & Tianlei Guang & Houze Yao & Liangti Qu, 2022. "Transfer learning enhanced water-enabled electricity generation in highly oriented graphene oxide nanochannels," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    2. Bowen Hou & Jinyuan Wu & Diana Y. Qiu, 2024. "Unsupervised representation learning of Kohn–Sham states and consequences for downstream predictions of many-body effects," Nature Communications, Nature, vol. 15(1), pages 1-11, December.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-28122-0. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.