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quantum chemistry
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TREXIO: A file format and library for quantum chemistry
Description/Abstract:
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...
Keyword:
data
,
interoperability
, and
quantum chemistry
Resource Type:
Article
Author:
Evgeny Posenitskiy
,
Vijay Gopal Chilkuri
,
Abdallah Ammar
,
Michał Hapka
,
Katarzyna Pernal
,
Ravindra Shinde
,
Edgar Josué Landinez Borda
,
Claudia Filippi
,
Kosuke Nakano
,
Otto Kohulák
,
Sandro Sorella
,
Pablo de Oliveira Castro
,
William Jalby
,
Pablo López Ríos
,
Ali Alavi
, and
Anthony Scemama
Journal:
The Journal of Chemical Physics
Date Uploaded:
17/12/2024
Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents
Description/Abstract:
We combined a data science-driven method with quantum chemistry calculations, and applied it to the battery electrolyte problem. We perfo...
Keyword:
electrolyte
,
battery
, and
quantum chemistry
Resource Type:
Dataset
Data origin:
simulations
Author:
ISHIKAWA, Atsushi
,
SODEYAMA, Keitaro
,
IGARASHI, Yasuhiko
,
NAKAYAMA, Tomofumi
,
TATEYAMA, Yoshitaka
, and
OKADA, Masato
Journal:
Physical Chemistry Chemical Physics
Date Uploaded:
24/09/2021
Date Modified:
01/10/2021
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Horizon 2020 Framework Program
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Physical Chemistry Chemical Physics
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