# TREXIO: A file format and library for quantum chemistry

https://mdr.nims.go.jp/datasets/ca58bfda-446c-449c-80bc-721c16900647

## File

- [2302.14793v2.pdf](https://mdr.nims.go.jp/filesets/349fed3d-d993-4465-a9b4-b0e488afcdf1/download) ([Detail](https://mdr.nims.go.jp/filesets/349fed3d-d993-4465-a9b4-b0e488afcdf1.md))

## Id

ca58bfda-446c-449c-80bc-721c16900647

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-12-02T02:08:47.571401Z

## Updated at

2024-12-17T23:30:57.855676Z

## Published at

2024-12-17T23:30:57.923420Z

## Doi



## First published url

https://doi.org/10.1063/5.0148161

## Date published

2023-05-07

## Recorded date published

2023-5-7

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: 'TREXIO: A file format and library for quantum chemistry'
  title_type: original
  lang: en

## Description

- description: 本論文は、量子モンテカルロ法に係る多体波動関数の共通フォーマットを実装するTREXIOの実装と応用を解説する論文である。TREXIO
    は、量子化学計算で生成されたデータの保存と操作のために開発されたオープンソースのファイル形式およびライブラリである。波動関数パラメータの保存と交換のための信頼性の高い効率的な方法を提供することを目標に設計されており、量子化学分野の研究者にとって重要なツールとなっている。本論文では，TREXIO
    ファイルフォーマットとライブラリの概要を紹介する。
  description_type: abstract
  lang: und

## Creator

- name: Evgeny Posenitskiy
  role: author
- name: Vijay Gopal Chilkuri
  role: author
- name: Abdallah Ammar
  role: author
- name: Michał Hapka
  role: author
- name: Katarzyna Pernal
  role: author
- name: Ravindra Shinde
  role: author
- name: Edgar Josué Landinez Borda
  role: author
- name: Claudia Filippi
  role: author
- name: Kosuke Nakano
  role: author
  orcid: https://orcid.org/0000-0001-7756-4355
  organization: National Institute for Materials Science
- name: Otto Kohulák
  role: author
- name: Sandro Sorella
  role: author
- name: Pablo de Oliveira Castro
  role: author
- name: William Jalby
  role: author
- name: Pablo López Ríos
  role: author
- name: Ali Alavi
  role: author
- name: Anthony Scemama
  role: author

## Contact agent



## Publisher

organization: AIP Publishing

## Managing organization



## Keyword

- subject: quantum chemistry
  schema: not_defined
- subject: data
  schema: not_defined
- subject: interoperability
  schema: not_defined

## Rights

- description: Copyright 2023 Author(s). This article is distributed under a Creative
    Commons Attribution (CC BY) License.
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: The Journal of Chemical Physics
  issn: '00219606'
  volume: '158'
  issue: '17'
  article_number: '174801'

## Conference



## Related item



## Funding

- identifier: '952165'
  funder_name: Horizon 2020 Framework Program

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 349fed3d-d993-4465-a9b4-b0e488afcdf1
  filename: 2302.14793v2.pdf
  content_type: application/pdf
  size: 650972
  md5: 0f1d19eda4c349660355a4efce1461d8

## Thumbnail

fileset_id: 349fed3d-d993-4465-a9b4-b0e488afcdf1
filename: 2302.14793v2.pdf