中国科学院计算技术研究所机构知识库

浏览/检索结果: 共5条，第1-5条

帮助

已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序WOS被引频次升序WOS被引频次降序提交时间升序提交时间降序期刊影响因子升序期刊影响因子降序题名升序题名降序发表日期升序发表日期降序
	Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2025, 卷号: 246, 页码: 14 作者:  Zhu, Keming;  Zhang, Zhibin 收藏  |  浏览/下载：3/0  |  提交时间：2024/12/06 Machine learning potential  Tobermorite  Density functional theory  Molecular dynamics
	Many-core acceleration of the first-principles all-electron quantum perturbation calculations 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8 作者:  Shang, Honghui;  Duan, Xiaohui;  Li, Fang;  Zhang, Libo;  Xu, Zhiqian;  Liu, Kan;  Luo, Haiwen;  Ji, Yingrui;  Zhao, Wenxuan;  Xue, Wei;  Chen, Li;  Zhang, Yunquan 收藏  |  浏览/下载：44/0  |  提交时间：2021/12/01 Density-functional perturbation theory  Many-core architecture  Linear scaling  MPI  Numeric atomic orbitals
	Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping 期刊论文 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 卷号: 46, 期号: 35, 页码: 18294-18304 作者:  Liu, Gang;  Li, Jingjing;  Dong, Chao;  Wu, Liyuan;  Liang, Dan;  Cao, Huawei;  Lu, Pengfei 收藏  |  浏览/下载：46/0  |  提交时间：2021/12/01 Density functional theory  Platinum and palladium dichalcogenides  Single-atom doping  Hydrogen evolution reaction
	Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 258, 页码: 11 作者:  Shang, Honghui;  Liang, WanZhen;  Zhang, Yunquan;  Yang, Jinlong 收藏  |  浏览/下载：42/0  |  提交时间：2021/12/01 Density-functional perturbation theory  Linear scaling  MPI  Numeric atomic orbitals  Density-function theory
	The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9 作者:  Shang, Honghui;  Xu, Lei;  Wu, Baodong;  Qin, Xinming;  Zhang, Yunquan;  Yang, Jinlong 收藏  |  浏览/下载：58/0  |  提交时间：2020/12/10 Density-functional theory  Hartree-Fock  Hybrid functionals  Numeric atomic orbitals  Linear scaling  MPI