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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
收藏  |  浏览/下载：103/0  |  提交时间：2023/02/07
Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability  
A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17
作者:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Xin;  Zhou, Aihui
收藏  |  浏览/下载：103/0  |  提交时间：2022/04/02
Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method  
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
收藏  |  浏览/下载：123/0  |  提交时间：2021/04/26
density functional theory  dynamical system  gradient flow  orthogonality preserving  eigenvalue problem  energy minimization  
ANALYSIS OF THE MEAN FIELD FREE ENERGY FUNCTIONAL OF ELECTROLYTE SOLUTION WITH NONHOMOGENOUS BOUNDARY CONDITIONS AND THE GENERALIZED PB/PNP EQUATIONS WITH INHOMOGENEOUS DIELECTRIC PERMITTIVITY 期刊论文
SIAM JOURNAL ON APPLIED MATHEMATICS, 2018, 卷号: 78, 期号: 2, 页码: 1131-1154
作者:  Liu, Xuejiao;  Qiao, Yu;  Lu, Benzhou
收藏  |  浏览/下载：169/0  |  提交时间：2018/07/30
free energy functional  electrolyte  boundary conditions  variable dielectric  generalized Poisson-Nernst-Planck/Poisson-Boltzmann equations  energy law  
A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 109, 页码: 312-322
作者:  Han, Tiansi;  Cui, Junzhi;  Yu, Xingang;  Yang, Yantao
收藏  |  浏览/下载：162/0  |  提交时间：2018/07/30
Atomistic-to-continuum model  Density functional theory  Quantum strain energy density  Basic deformation element  Constitutive relation  
Infinitely many solutions for elliptic systems with critical exponents 期刊论文
JOURNAL OF MATHEMATICAL ANALYSIS AND APPLICATIONS, 2009, 卷号: 353, 期号: 2, 页码: 544-552
作者:  Liu, Zhaoxia;  Han, Pigong
收藏  |  浏览/下载：122/0  |  提交时间：2018/07/30
Elliptic systems  Energy functional  Palais-Smale condition  Critical point  
The incompressible limits of compressible Navier-Stokes equations in the whole space with general initial data 期刊论文
CHINESE ANNALS OF MATHEMATICS SERIES B, 2009, 卷号: 30, 期号: 1, 页码: 17-26
作者:  Hsiao, Ling;  Ju, Qiangchang;  Li, Fucai
收藏  |  浏览/下载：99/0  |  提交时间：2018/07/30
Compressible Navier-Stokes equations  Incompressible Navier-Stokes equations  Low Mach number limit  Modulated energy functional  Strichartz's estimate  
Existence of solutions for singular elliptic systems with critical exponents 期刊论文
NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS, 2008, 卷号: 69, 期号: 9, 页码: 2968-2983
作者:  Liu, Zhaoxia;  Han, Pigong
收藏  |  浏览/下载：112/0  |  提交时间：2018/07/30
Elliptic system  Energy functional  Palais-Smale condition  Critical point  
G(2) surface modeling using minimal mean-curvature-variation flow 期刊论文
COMPUTER-AIDED DESIGN, 2007, 卷号: 39, 期号: 5, 页码: 342-351
作者:  Xu, Guoliang;  Zhang, Qin
收藏  |  浏览/下载：89/0  |  提交时间：2018/07/30
Euler-Lagrange equation  minimal mean-curvature-variation flow  energy functional  discretization  surface modeling  
Solutions to critical elliptic equations with multi-singular inverse square potentials 期刊论文
JOURNAL OF DIFFERENTIAL EQUATIONS, 2006, 卷号: 224, 期号: 2, 页码: 332-372
作者:  Cao, DM;  Han, PG
收藏  |  浏览/下载：166/0  |  提交时间：2018/07/30
semilinear elliptic equation  energy functional  Palais-Smale condition  critical Sobolev exponent