A Study On On The Parallel Computation Of The Wannier Function About The Daubechies Wavelet Density Functional

Due to the good orthogonality and locality of Daubechies wavelet,we can calcu-late the electronic properties of their local domains in both periodic and non-periodic and isolated systems.In recent years,it has developed the corresponding electronic structure calculation program BigDFT based on Daubechies wavelet as the basis function.It is suitable for solving the kohn-sham equation including free boundary condition,surface or periodic boundary condition on high performance computing platform.Wannier functions analysis can be used to visually express the nature of the wave function,thereby calculating material system formed by the symmetry of wave function characteristics,etc.Wannier function has been used in areas such as chem-istry,material physics,including the analysis of the chemical information inside the real space,as a minimum benchmark in big system model Hamiltonian,etc.Since the program Wannier90 has nothing to do with the basic set used to get the Bloch state in the underlying calculations,It can be directly connected to any electronic structure code,output a maximum of local Wannier function for visualization and other post-processing purposes.In this paper,the Wannier function analysis is carried out for the Daubechies wavelet density functional.Through the application of the BigDFT parallel pro-gram and the Wannier90 program,it can realize the connection between the Wan-nier function and the Daubechies wavelet.Through numerical experiments on high-performance computing platform,we analyze the factors that affect the visualization results and parallel computing time,and make it clear that the Wannier function intervenes and affects the convergence rate.The main contributions of this paper are summarized as follows:(1)Through the research on the development theory of density functional theory and Wannier function visualization technology at home and abroad,the research progresses on the electronic structure program and the maximized local Wannier function are analyzed.Application of Wannier Function Visualization in Daubechies Wavelet Density Functional Computation.(2)Described the process of visualizing the wave function from the electron system to the Wannier function,and analyzed the influ-ence of the specific parameters on the parallel result.(3)BigDFT and Wannier90 are installed and called in parallel On the high-performance platform,the images before and after Wannier function processing are analyzed and compared,the examples under the visual intervention of Wannier function is given by specific research.the superiority of maximum localized Wannier function is expounded with numerical experiments.