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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
Authors:  Gao, Bin;  Hu, Guanghu;  Kuang, Yang;  Liu, Xin
Favorite  |  View/Download:121/0  |  Submit date:2023/02/07
Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability  
PARALLEL ENERGY-STABLE SOLVER FOR A COUPLED ALLEN-CAHN AND CAHN-HILLIARD SYSTEM 期刊论文
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2020, 卷号: 42, 期号: 5, 页码: C294-C312
Authors:  Huang, Jizu;  Yang, Chao;  Wei, Ying
Favorite  |  View/Download:154/0  |  Submit date:2021/04/26
coupled Allen-Cahn/Cahn-Hilliard system  discrete variational derivative method  unconditionally energy stable scheme  Newton-Krylov-Schwarz  domain decomposition method  
Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity 期刊论文
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2018, 卷号: 6, 期号: 2, 页码: 2055-2061
Authors:  Shen, Longzhu Q.;  Nan, Ji;  Lu, Benzhuo
Favorite  |  View/Download:164/0  |  Submit date:2018/07/30
DFT  Cytotoxicity  Membrane  Finite element  Poisson Boltzmann  Geometry  Sustainability  
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
Authors:  Liu, Xuejiao;  Qiao, Yu;  Lu, Benzhou
Favorite  |  View/Download:185/0  |  Submit date:2018/07/30
free energy functional  electrolyte  boundary conditions  variable dielectric  generalized Poisson-Nernst-Planck/Poisson-Boltzmann equations  energy law  
MODIFIED POISSON-NERNST-PLANCK MODEL WITH ACCURATE COULOMB CORRELATION IN VARIABLE MEDIA 期刊论文
SIAM JOURNAL ON APPLIED MATHEMATICS, 2018, 卷号: 78, 期号: 1, 页码: 226-245
Authors:  Liu, Pei;  Ji, Xia;  Xu, Zhenli
Favorite  |  View/Download:195/0  |  Submit date:2018/07/30
charge transport  ion correlation  continuum theory for electrostatics  asymptotic expansion  Green's function  Poisson-Nernst-Planck equations  
Partition function loop series for a general graphical model: free-energy corrections and message-passing equations 期刊论文
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 2011, 卷号: 44, 期号: 42, 页码: 11
Authors:  Xiao, Jing-Qing;  Zhou, Haijun
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Orbital-Free Density Functional Theory for Molecular Structure Calculations 期刊论文
NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS, 2008, 卷号: 1, 期号: 1, 页码: 1-28
Authors:  Chen, Huajie;  Zhou, Aihui
Favorite  |  View/Download:114/0  |  Submit date:2018/07/30
Density functional theory  molecular structure  numerical discretization  orbital-free  
On a conjecture of Wolansky 期刊论文
NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS, 2002, 卷号: 48, 期号: 7, 页码: 927-937
Authors:  Wang, GF;  Wei, JC
Favorite  |  View/Download:100/0  |  Submit date:2018/07/30
exponential nonlinearity  free energy functional  total curvature  conical singularity  
Quantum white noises and free fields 期刊论文
INFINITE DIMENSIONAL ANALYSIS QUANTUM PROBABILITY AND RELATED TOPICS, 1998, 卷号: 1, 期号: 1, 页码: 69-82
Authors:  Huang, ZY;  Luo, SL
Favorite  |  View/Download:144/0  |  Submit date:2018/07/30