Ab initio Hamiltonians for molecular solids TMTTF and TMTSF salts

k-yoshimi / tm-salts

更新: 2023-11-10

概要

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
被引用数: 11 件（OpenAlex、2026-10-05 時点）
著者: Kazuyoshi Yoshimi, Takao Tsumuraya, Takahiro Misawa, Hitoshi Seo
ライセンス: CC BY 4.0
キーワード: TMTSFTMTTFphase diagramextended Hubbard modelelectrostatic interactionscharge orderingspin orderingsymmetry-breaking phase transition（論文のキーワード、OpenAlex より）
カテゴリ: 電子状態計算（固体物理）, 強相関電子系・有効模型
関連文献: Kazuyoshi Yoshimi, Takahiro Misawa, Takao Tsumuraya, and Hitoshi Seo Phys. Rev. Lett. 131, 036401(2023).
関連ソフトウェア: Quantum ESPRESSO, RESPACK, mVMC. (リンク先: PASUMS ソフトウェアカタログ)
連絡先: k-yoshimi__at__issp.u-tokyo.ac.jp, tmisawa__at__baqis.ac.cn,tsumu__at__kumamoto-u.ac.jp, seo__at__riken.jp (__at__ を @ に置き換えてください。)

論文と引用

このデータを利用した場合は、次の論文を引用してください。

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

論文を読む（オープンアクセス） ↗

BibTeX を表示

@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 }

書誌情報とオープンアクセスのリンクは OpenAlex、BibTeX は doi.org（出版社が登録した情報）から取得しています。

リンク

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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 @.

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

更新状況

更新最終更新: 2023-11-10 (3 年前)