Dataset for Ab initio study of TMTTF$2$PF$6$ under pressure: implications to the unified phase diagram

k-yoshimi / tmttfpf6-pdep

更新: 2024-12-03

概要

This data repository provides a comprehensive dataset related to the theoretical study of TMTTF$2$PF$6$ crystal structures at high pressures (0-8 GPa) analyzed by single crystal X-ray diffraction and diamond anvil cells. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, calculating Fermi surface and irreducible susceptibilities by H-wave,and many-variable variational Monte Carlo calculation by mVMC.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/tmttfpf6-pdep
DOI: 10.48550/arXiv.2403.13816
著者: Miho Itoi, Hanming Ma, B. D. Kumar, Kazuyoshi Yoshimi, Takahiro Misawa, Takao Tsumuraya, Tokutaro Komatsu, Hatsumi Mori, Yoshiya Uwatoko, Hitoshi Seo
ライセンス: CC BY 4.0
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: M. Itoi, K. Yoshimi et al. "Combined X-ray diffraction, electrical resistivity, and ab initio study of (TMTTF)2PF6 under pressure: implications to the unified phase diagram", arXiv2403.13816 (2024).
関連ソフトウェア: Quantum ESPRESSO, RESPACK, H-wave, 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__issp.u-tokyo.ac.jp, 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。

https://doi.org/10.48550/arXiv.2403.13816

BibTeX を表示

@article{https://doi.org/10.48550/arxiv.2403.13816,
  doi = {10.48550/ARXIV.2403.13816},
  url = {https://arxiv.org/abs/2403.13816},
  author = {Itoi, Miho and Yoshimi, Kazuyoshi and Ma, Hanming and Misawa, Takahiro and Tsumuraya, Takao and Bhoi, Dilip and Komatsu, Tokutaro and Mori, Hatsumi and Uwatoko, Yoshiya and Seo, Hitoshi},
  keywords = {Materials Science (cond-mat.mtrl-sci), Strongly Correlated Electrons (cond-mat.str-el), FOS: Physical sciences, FOS: Physical sciences},
  title = {Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)$_2$PF$_6$ under pressure: implications to the unified phase diagram},
  publisher = {arXiv},
  year = {2024},
  copyright = {arXiv.org perpetual, non-exclusive license}
}

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

💻 リポジトリを開く 📦 ZIP でダウンロード

README

Dataset for Ab initio study of TMTTF$_2$PF$_6$ under pressure: implications to the unified phase diagram

About

This data repository provides a comprehensive dataset related to the theoretical study of TMTTF$_2$PF$_6$ crystal structures at high pressures (0-8 GPa) analyzed by single crystal X-ray diffraction and diamond anvil cells. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, calculating Fermi surface and irreducible susceptibilities by H-wave,and many-variable variational Monte Carlo calculation by mVMC.

License

CC BY 4.0

Folder structures

LICENSE
README.md
data
- H_F_relax
  - 0GPa
    - qe
    - respack
    - mvmc
  - 1GPa
  - 1.5GPa
  - 2.05GPa
  - 2.555GPa
  - 2.945GPa
  - 3.675GPa
  - 4.405GPa
  - 5.10GPa
  - 5.78GPa
  - 6.46GPa
  - 6.945GPa
  - 7.49GPa
- all_relax
- relax_in_out

mVMC

The mVMC calculations were performed for 0 GPa, 1 GPa, 2.05 GPa, 2.555 GPa, 2.945 GPa, and 3.675 GPa.

The following files are uploaded in the mvmc directory:

Ene.dat: Total Energy
occ.dat: Orbital Occupancy
SqNq.dat: Spin/Charge Structure Factors
Max_Sq.dat and N_Max_Sq.dat: Maximum and Normalized Maximum Values of Spin Structure Factors
Max_Nq.dat and N_Max_Nq.dat: Maximum and Normalized Maximum Values of Charge Structure Factors
zqp_opt.dat: Optimized Variational Parameters

Contact

k-yoshimi__at__issp.u-tokyo.ac.jp
tmisawa__at__issp.u-tokyo.ac.jp
tsumu__at__kumamoto-u.ac.jp

please replace __at__ by @.

出典: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/tmttfpf6-pdep の README

更新状況

更新最終更新: 2024-12-03 (2 年前)