Ab initio Hamiltonians for molecular solids TMTTF and TMTSF salts

k-yoshimi / tm-salts

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

Updated: 2023-11-10

Overview

We systematically derive low-energy effective Hamiltonians for molecular solids conductors TMTTF2X and TMTSF2X (X represents a cation) 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 the many-variable variational Monte Carlo method by mVMC.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/tm-salts
DOI: 10.1103/PhysRevLett.131.036401
Citations: 11 (OpenAlex, as of 2026-10-05)
Authors: Kazuyoshi Yoshimi, Takao Tsumuraya, Takahiro Misawa, Hitoshi Seo
License: CC BY 4.0
Keywords: TMTSFTMTTFphase diagramextended Hubbard modelelectrostatic interactionscharge orderingspin orderingsymmetry-breaking phase transition (keywords of the paper, from OpenAlex)
Category: Electronic structure (solid state physics), Strong correlation/effective models
References: Kazuyoshi Yoshimi, Takahiro Misawa, Takao Tsumuraya, and Hitoshi Seo Phys. Rev. Lett. 131, 036401(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,tsumu__at__kumamoto-u.ac.jp, seo__at__riken.jp (Please replace __at__ with @.)

Paper and citation

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

Kazuyoshi Yoshimi et al., "Comprehensive Ab Initio Investigation of the Phase Diagram of Quasi-One-Dimensional Molecular Solids", Physical Review Letters 131(3), 036401 (2023). https://doi.org/10.1103/PhysRevLett.131.036401

Read the paper (open access) ↗

Show BibTeX

@article{Yoshimi_2023, title={Comprehensive 
<i>Ab Initio</i>
 Investigation of the Phase Diagram of Quasi-One-Dimensional Molecular Solids}, volume={131}, ISSN={1079-7114}, url={http://dx.doi.org/10.1103/physrevlett.131.036401}, DOI={10.1103/physrevlett.131.036401}, number={3}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Yoshimi, Kazuyoshi and Misawa, Takahiro and Tsumuraya, Takao and Seo, Hitoshi}, year={2023}, month=July }

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 TMTTF and TMTSF salts

About

We systematically derive low-energy effective Hamiltonians for molecular solids conductors TMTTF₂X and TMTSF₂X (X represents a cation) 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 the many-variable variational Monte Carlo method by mVMC.

License

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

Folder structures

LICENSE
README.md
data
- TMTSF_roomT
  - PF6
    - RESPACK
    - mVMC
    - qe
  - AsF6
    - RESPACK
    - mVMC
    - qe
  - SbF6
    - RESPACK
    - mVMC
    - qe
- TMTTF_200K
  - Br
    - RESPACK
    - mVMC
    - qe
  - PF6
    - RESPACK
    - mVMC
    - qe
  - AsF6
    - RESPACK
    - mVMC
    - qe
  - SbF6
    - RESPACK
    - mVMC
    - qe
script
- MakeDef

Contact

tmisawa__at__baqis.ac.cn
k-yoshimi__at__issp.u-tokyo.ac.jp
tsumu__at__kumamoto-u.ac.jp
seo__at__riken.jp

please replace __at__ by @.

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

Activity

UpdatedLast updated: 2023-11-10 (3 years ago)