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Calculation and prediction of sliding energy barriers by ffrst-principles combined with machine learning
期刊论文
Ceramics International, 2023, 期号: 49, 页码: 24752–24761
作者:
Yuan Niu
;
Yun Wang
;
Minjuan He
;
Wenhao He
;
Zhenghua Zha
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/01/02
First-principles calculations
Machine learning
Maximum sliding energy barrier
Elemental 2D materials
Friction
Interfacial charge transfer
Screening for shape memory alloys with narrow thermal hysteresis using combined XGBoost and DFT calculation
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 211, 页码: 7
作者:
Tian, Xiaohua
;
Zhou, Liwen
;
Zhang, Kun
;
Zhao, Qiu
;
Li, Hongxing
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  |  
浏览/下载:35/0
  |  
提交时间:2022/07/14
Thermal hysteresis
NiTi shape memory alloys
Machine learning
XGBoost
First-principles calculations
AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY
期刊论文
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745
作者:
Gao, Bin
;
Hu, Guanghu
;
Kuang, Yang
;
Liu, Xin
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  |  
浏览/下载:2/0
  |  
提交时间:2023/02/07
Key words
density functional theory
all-electron calculations
total energy minimization
orthogonalization-free
scalability
Correlated Dirac Eigenvalues and Axial Anomaly in Chiral Symmetric QCD
期刊论文
PHYSICAL REVIEW LETTERS, 2021, 卷号: 126, 期号: 8, 页码: 6
作者:
Ding, H-T
;
Li, S-T
;
Mukherjee, Swagato
;
Tomiya, A.
;
Wang, X-D
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  |  
浏览/下载:11/0
  |  
提交时间:2021/12/10
PairDiag: An exact diagonalization program for solving general pairing Hamiltonians
期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 259, 页码: 8
作者:
Liu, Xiao-Yu
;
Qi, Chong
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  |  
浏览/下载:42/0
  |  
提交时间:2021/12/13
General pairing Hamiltonian
Diagonalization
Lanczos algorithm
GRADIENT FLOW BASED KOHN-SHAM DENSITY FUNCTIONAL THEORY MODEL
期刊论文
MULTISCALE MODELING & SIMULATION, 2020, 卷号: 18, 期号: 4, 页码: 1621-1663
作者:
Dai, Xiaoying
;
Wang, Qiao
;
Zhou, Aihui
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  |  
浏览/下载:2/0
  |  
提交时间:2021/04/26
density functional theory
dynamical system
gradient flow
orthogonality preserving
eigenvalue problem
energy minimization
Plane wave methods for quantum eigenvalue problems of incommensurate systems
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 卷号: 384, 页码: 99-113
作者:
Zhou, Yuzhi
;
Chen, Huajie
;
Zhou, Aihui
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浏览/下载:39/0
  |  
提交时间:2019/12/13
Incommensurate system
Quantum eigenvalue problem
Plane wave
Density functional theory
Effect of RANS Method on the Stall Onset Prediction by an Eigenvalue Approach
期刊论文
JOURNAL OF FLUIDS ENGINEERING-TRANSACTIONS OF THE ASME, 2019, 卷号: 141
作者:
Xie, Zhe
;
Liu, Yangwei
;
Liu, Xiaohua
;
Lu, Lipeng
;
Sun, Xiaofeng
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  |  
浏览/下载:6/0
  |  
提交时间:2019/12/30
Compressors
Computational fluid dynamics
Flow fields
Forecasting
NASA
Navier Stokes equations
Shear flow
Shear stress
Supersonic aircraft
Vortex flow
Wall function
Eigenvalue calculations
Flux difference splitting
Reynolds-averaged navier-stokes simulations
S-a turbulence models
Shear-stress transport
Spatial discretization schemes
Three dimensional flow field
Total variation diminishing
Eigenvalues and eigenfunctions
ON AN EIGENVECTOR-DEPENDENT NONLINEAR EIGENVALUE PROBLEM
期刊论文
SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS, 2018, 卷号: 39, 期号: 3, 页码: 1360-1382
作者:
Cai, Yunfeng
;
Zhang, Lei-Hong
;
Bai, Zhaojun
;
Li, Ren-Cang
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  |  
浏览/下载:6/0
  |  
提交时间:2019/08/22
nonlinear eigenvalue problem
self-consistent field iteration
convergence analysis
Unstructured coarse mesh finite difference method to accelerate k-eigenvalue and fixed source neutron transport calculations
期刊论文
ANNALS OF NUCLEAR ENERGY, 2018, 卷号: 120, 页码: 367-377
作者:
Zhou, Shengcheng
;
Wu, Hongchun
;
Cao, Liangzhi
;
Zheng, Youqi
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  |  
浏览/下载:7/0
  |  
提交时间:2019/11/19
Acceleration
Unstructured coarse mesh finite difference
k-Eigenvalue neutron transport
Fixed source neutron transport
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