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

k-yoshimi / tmttfpf6-pdep

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

Updated: 2024-12-03

Overview

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
Authors: Miho Itoi, Hanming Ma, B. D. Kumar, Kazuyoshi Yoshimi, Takahiro Misawa, Takao Tsumuraya, Tokutaro Komatsu, Hatsumi Mori, Yoshiya Uwatoko, Hitoshi Seo
License: CC BY 4.0
Category: Electronic structure (solid state physics), Strong correlation/effective models
References: 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).
Related software: Quantum ESPRESSO, RESPACK, H-wave, mVMC (Links to: PASUMS software catalog)
Contact: 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 (Please replace __at__ with @.)

Paper and citation

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

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

Show BibTeX

@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}
}

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

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 @.

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

Activity

UpdatedLast updated: 2024-12-03 (2 years ago)