Input and Output Data for "Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study"
- データセット
- 著者
-
;Terumasa Tadano (author) (この著者で検索);Yoshihiro Gohda (author) (この著者で検索)Shinji Tsuneyuki (author) (この著者で検索)
- キーワード
- Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
- 刊行年月日
- 2015-03-04
- 更新時刻
- 2026-08-18 15:46:45 +0900
Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique"
- データセット
- 著者
-
Kosuke Nakano (author) (この著者で検索)National Institute for Materials Science (NIMS) Center for Basic Research on Materials (CBRM)
;
;Stefano Battaglia (author) (この著者で検索)University of Zurich (UZH) Department of ChemistryJürg Hutter (author) (この著者で検索)University of Zurich (UZH) Department of Chemistry - キーワード
- Variational Monte Carlo, Atomic forces, rMD17
- 刊行年月日
- 更新時刻
- 2026-01-28 08:30:04 +0900
LRDMC Benchmark Dataset for Noncovalent Interaction Systems
- データセット
- 著者
-
Kosuke Nakano (author) (この著者で検索)National Institute for Materials Science (NIMS) Center for Basic Research on Materials (CBRM)
;
;Benjamin X. Shi (author) (この著者で検索)Flatiron Institute Initiative for Computational Catalysis;Dario Alfè (author) (この著者で検索)Università di Napoli Federico II Dipartimento di Fisica Ettore PanciniAndrea Zen (author) (この著者で検索)Università di Napoli Federico II Dipartimento di Fisica Ettore Pancini - キーワード
- Diffusion Monte Carlo, Noncovalent Interaction Systems, TurboRVB
- 刊行年月日
- 更新時刻
- 2026-09-03 13:56:17 +0900
Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods
- データセット
- 著者
-
NAKANO, Kosuke (author) (この著者で検索)National Institute for Materials Science (NIMS) Center for Basic Research on Materials
;
;Oto Kohulák (author) (この著者で検索)International School for Advanced Studies (SISSA);Abhishek Raghav (author) (この著者で検索)International School for Advanced Studies (SISSA);Michele Casula (author) (この著者で検索)Sorbonne Université Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC)Sandro Sorella (author) (この著者で検索)International School for Advanced Studies (SISSA)
- キーワード
- Ab initio Quantum Monte Carlo, High-throughput calculations, TurboRVB, TurboGenius
- 刊行年月日
- 更新時刻
- 2023-11-15 15:38:36 +0900
Automatic Threshold Prediction of Photoelectron Yield Spectroscopy (PYS) by Machine Learning
- ジャーナル論文
- 著者
-
YAGYU, Shinjiro (author) (この著者で検索)
;
;YOSHITAKE, Michiko (author) (この著者で検索)CHIKYOW, Toyohiro (author) (この著者で検索)
;
NAGATA, Takahiro (author) (この著者で検索)
- キーワード
- threshold, machine learning, photoelectron yield spectroscopy
- 刊行年月日
- 2020-06-10
- 更新時刻
- 2024-01-05 22:12:44 +0900