By introducing the functional theory into the calculation of electric double layer (EDL) interaction, the interaction energies of two parallel plates were calculated respectively at low, moderate, and high potential...By introducing the functional theory into the calculation of electric double layer (EDL) interaction, the interaction energies of two parallel plates were calculated respectively at low, moderate, and high potentials. Compared with the results of two existing methods, Debye-Hückel and Langmuir methods, which are applicable just to the critical potentials and perform poorly in the intermediate potential, the functional approach not only has much simpler expression of the EDL interaction energy, but also performs well in the entire range of potentials.展开更多
Routine reliability index method, first order second moment (FOSM), may not ensure convergence of iteration when the performance function is strongly nonlinear. A modified method was proposed to calculate reliability ...Routine reliability index method, first order second moment (FOSM), may not ensure convergence of iteration when the performance function is strongly nonlinear. A modified method was proposed to calculate reliability index based on maximum entropy (MaxEnt) principle. To achieve this goal, the complicated iteration of first order second moment (FOSM) method was replaced by the calculation of entropy density function. Local convergence of Newton iteration method utilized to calculate entropy density function was proved, which ensured the convergence of iteration when calculating reliability index. To promote calculation efficiency, Newton down-hill algorithm was incorporated into calculating entropy density function and Monte Carlo simulations (MCS) were performed to assess the efficiency of the presented method. Two numerical examples were presented to verify the validation of the presented method. Moreover, the execution and advantages of the presented method were explained. From Example 1, after seven times iteration, the proposed method is capable of calculating the reliability index when the performance function is strongly nonlinear and at the same time the proposed method can preserve the calculation accuracy; From Example 2, the reliability indices calculated using the proposed method, FOSM and MCS are 3.823 9, 3.813 0 and 3.827 6, respectively, and the according iteration times are 5, 36 and 10 6 , which shows that the presented method can improve calculation accuracy without increasing computational cost for the performance function of which the reliability index can be calculated using first order second moment (FOSM) method.展开更多
KSSOLV(Kohn-Sham Solver)is a MATLAB(Matrix Laboratory)toolbox for solving the Kohn-Sham density functional theory(KS-DFT)with the plane-wave basis set.In the KS-DFT calculations,the most expensive part is commonly the...KSSOLV(Kohn-Sham Solver)is a MATLAB(Matrix Laboratory)toolbox for solving the Kohn-Sham density functional theory(KS-DFT)with the plane-wave basis set.In the KS-DFT calculations,the most expensive part is commonly the diagonalization of Kohn-Sham Hamiltonian in the self-consistent field(SCF)scheme.To enable a personal computer to perform medium-sized KS-DFT calculations that contain hundreds of atoms,we present a hybrid CPU-GPU implementation to accelerate the iterative diagonalization algorithms implemented in KSSOLV by using the MATLAB built-in Parallel Computing Toolbox.We compare the performance of KSSOLV-GPU on three types of GPU,including RTX3090,V100,and A100,with conventional CPU implementation of KSSOLV respectively and numerical results demonstrate that hybrid CPU-GPU implementation can achieve a speedup of about 10 times compared with sequential CPU calculations for bulk silicon systems containing up to 128 atoms.展开更多
A new algorithm for linear instantaneous independent component analysis is proposed based on maximizing the log-likelihood contrast function which can be changed into a gradient equation.An iterative method is introdu...A new algorithm for linear instantaneous independent component analysis is proposed based on maximizing the log-likelihood contrast function which can be changed into a gradient equation.An iterative method is introduced to solve this equation efficiently.The unknown probability density functions as well as their first and second derivatives in the gradient equation are estimated by kernel density method.Computer simulations on artificially generated signals and gray scale natural scene images confirm the efficiency and accuracy of the proposed algorithm.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.20676051 and No.20573048) and the Important Construction Project (category A) of Shanghai Jiao Tong University (No.AE150085).
文摘By introducing the functional theory into the calculation of electric double layer (EDL) interaction, the interaction energies of two parallel plates were calculated respectively at low, moderate, and high potentials. Compared with the results of two existing methods, Debye-Hückel and Langmuir methods, which are applicable just to the critical potentials and perform poorly in the intermediate potential, the functional approach not only has much simpler expression of the EDL interaction energy, but also performs well in the entire range of potentials.
基金Project(50978112) supported by the National Natural Science Foundation of China
文摘Routine reliability index method, first order second moment (FOSM), may not ensure convergence of iteration when the performance function is strongly nonlinear. A modified method was proposed to calculate reliability index based on maximum entropy (MaxEnt) principle. To achieve this goal, the complicated iteration of first order second moment (FOSM) method was replaced by the calculation of entropy density function. Local convergence of Newton iteration method utilized to calculate entropy density function was proved, which ensured the convergence of iteration when calculating reliability index. To promote calculation efficiency, Newton down-hill algorithm was incorporated into calculating entropy density function and Monte Carlo simulations (MCS) were performed to assess the efficiency of the presented method. Two numerical examples were presented to verify the validation of the presented method. Moreover, the execution and advantages of the presented method were explained. From Example 1, after seven times iteration, the proposed method is capable of calculating the reliability index when the performance function is strongly nonlinear and at the same time the proposed method can preserve the calculation accuracy; From Example 2, the reliability indices calculated using the proposed method, FOSM and MCS are 3.823 9, 3.813 0 and 3.827 6, respectively, and the according iteration times are 5, 36 and 10 6 , which shows that the presented method can improve calculation accuracy without increasing computational cost for the performance function of which the reliability index can be calculated using first order second moment (FOSM) method.
基金supported by the National Natural Science Foundation of China (No.21688102,No.21803066,and No.22003061)the Chinese Academy of Sciences Pioneer Hundred Talents Program (KJ2340000031,KJ2340007002)+7 种基金the National Key Research and Development Program of China(2016YFA0200604)the Anhui Initiative in Quantum Information Technologies (AHY090400)the Strategic Priority Research of Chinese Academy of Sciences(XDC01040100)CAS Project for Young Scientists in Basic Research (YSBR-005)the Fundamental Research Funds for the Central Universities (WK2340000091,WK2060000018)the Hefei National Laboratory for Physical Sciences at the Microscale (SK2340002001)the Research Start-Up Grants (KY2340000094)the Academic Leading Talents Training Program(KY2340000103) from University of Science and Technology of China
文摘KSSOLV(Kohn-Sham Solver)is a MATLAB(Matrix Laboratory)toolbox for solving the Kohn-Sham density functional theory(KS-DFT)with the plane-wave basis set.In the KS-DFT calculations,the most expensive part is commonly the diagonalization of Kohn-Sham Hamiltonian in the self-consistent field(SCF)scheme.To enable a personal computer to perform medium-sized KS-DFT calculations that contain hundreds of atoms,we present a hybrid CPU-GPU implementation to accelerate the iterative diagonalization algorithms implemented in KSSOLV by using the MATLAB built-in Parallel Computing Toolbox.We compare the performance of KSSOLV-GPU on three types of GPU,including RTX3090,V100,and A100,with conventional CPU implementation of KSSOLV respectively and numerical results demonstrate that hybrid CPU-GPU implementation can achieve a speedup of about 10 times compared with sequential CPU calculations for bulk silicon systems containing up to 128 atoms.
文摘A new algorithm for linear instantaneous independent component analysis is proposed based on maximizing the log-likelihood contrast function which can be changed into a gradient equation.An iterative method is introduced to solve this equation efficiently.The unknown probability density functions as well as their first and second derivatives in the gradient equation are estimated by kernel density method.Computer simulations on artificially generated signals and gray scale natural scene images confirm the efficiency and accuracy of the proposed algorithm.