Ab initio Hamiltonians for molecular solids alpha-ET and alpha-BETS

k-yoshimi / alpha-salts

Electronic structure (solid state physics)Strong correlation/effective modelsCC BY 4.0

Updated: 2022-09-29

Overview

We systematically derive low-energy effective Hamiltonians for molecular solids conductors alpha-ET2I3 and alpha-BETS2I3 with available room- and low-temperature structures using ab initio density functional theory calculations. The effective models are solved using the many-variable variational Monte Carlo method . This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and many-variable variational Monte Carlo methodby mVMC.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/alpha-salts
DOI: 10.1103/PhysRevB.107.L041108
Citations: 11 (OpenAlex, as of 2026-10-05)
Authors: Kazuyoshi Yoshimi, Takahiro Misawa, Daigo Ohki, Akito Kobayashi
License: CC BY 4.0
Keywords: massless Dirac electronselectron correlationorganic charge-transfer saltsα-(BEDT-TTF)2I3low-energy effective Hamiltonianinsulating phase (keywords of the paper, from OpenAlex)
Category: Electronic structure (solid state physics), Strong correlation/effective models
References: "Gap opening mechanism for correlated Dirac electrons in organic compounds α-(BEDT-TTF)2I3 and α-(BEDT-ESeF)2I3", D. Ohki, K. Yoshimi, A. Kobayashi,T. Misawa, Phys. Rev. B 107, L041108(2023)
Related software: Quantum ESPRESSO, RESPACK, mVMC. (Links to: PASUMS software catalog)
Contact: k-yoshimi__at__issp.u-tokyo.ac.jp, tmisawa__at__baqis.ac.cn, akito__at__s.phys.nagoya-u.ac.jp (Please replace __at__ with @.)

Paper and citation

If you use this data, please cite the following paper.

Daigo Ohki et al., "Gap opening mechanism for correlated Dirac electrons in organic compounds α−(BEDT−TTF)2I3 and α−(BEDT−TSeF)2I3", Physical review. B./Physical review. B 107(4) (2023). https://doi.org/10.1103/PhysRevB.107.L041108

Read the paper (open access) ↗

Show BibTeX

@article{Ohki_2023, title={Gap opening mechanism for correlated Dirac electrons in organic compounds 
<mml:math xmlns:mml=“http://www.w3.org/1998/Math/MathML”><mml:mrow><mml:mi>α</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mi>BEDT</mml:mi><mml:mtext>−</mml:mtext><mml:mi>TTF</mml:mi><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=“normal”>I</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
 and 
<mml:math xmlns:mml=“http://www.w3.org/1998/Math/MathML”><mml:mrow><mml:mi>α</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mi>BEDT</mml:mi><mml:mtext>−</mml:mtext><mml:mi>TSeF</mml:mi><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=“normal”>I</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>}, volume={107}, ISSN={2469-9969}, url={http://dx.doi.org/10.1103/physrevb.107.l041108}, DOI={10.1103/physrevb.107.l041108}, number={4}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Ohki, Daigo and Yoshimi, Kazuyoshi and Kobayashi, Akito and Misawa, Takahiro}, year={2023}, month=Jan }

Bibliographic details and the open-access link are from OpenAlex; the BibTeX is from doi.org (as registered by the publisher).

Links

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README

Ab initio Hamiltonians for molecular solids alpha-ET and alpha-BETS

About

We derive low-energy effective Hamiltonians for molecular solids alpha-ET₂I₃ and alpha-BETS₂I₃ with available room- and low-temperature structures using ab initio density functional theory calculations. The obtained effective Hamiltonians are solved using the many-variable variational Monte Carlo method. This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and many-variable variational Monte Carlo calculations by mVMC.

License

Documents: CC BY 4.0
Source codes: GNU General Public License v3.0 or later

We hope that you cite the reference when you publish the results using our data or codes:

"Gap opening mechanism for correlated Dirac electrons in organic compounds α-(BEDT-TTF)2I3 and α-(BEDT-TSeF)2I3", D. Ohki, K. Yoshimi, A. Kobayashi,T. Misawa, arXiv:2209.13460

Bibtex:

@misc{https://doi.org/10.48550/arxiv.2209.13460,
  doi = {10.48550/ARXIV.2209.13460},
  
  url = {https://arxiv.org/abs/2209.13460},
  
  author = {Ohki, Daigo and Yoshimi, Kazuyoshi and Kobayashi, Akito and Misawa, Takahiro},
  
  keywords = {Strongly Correlated Electrons (cond-mat.str-el), Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, FOS: Physical sciences},
  
  title = {Gap opening mechanism for correlated Dirac electrons in organic compounds $α$-(BEDT-TTF)$_2$I$_3$ and $α$-(BEDT-TSeF)$_2$I$_3$},
  
  publisher = {arXiv},
  
  year = {2022},
  
  copyright = {arXiv.org perpetual, non-exclusive license}
}

Folder structures

LICENSE
README.md
data
- alpha-BETS
  - 30K
    - RESPACK
    - mVMC
    - qe
  - 80K
    - RESPACK
    - qe
- alpha-ET
  - 150K
    - RESPACK
    - mVMC
    - qe
  - 30K
    - RESPACK
    - mVMC
    - qe

Contact

tmisawa__at__baqis.ac.cn
k-yoshimi__at__issp.u-tokyo.ac.jp
akito__at__s.phys.nagoya-u.ac.jp

please replace __at__ by @.

Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/alpha-salts README

Activity

UpdatedLast updated: 2022-09-29 (4 years ago)