Different Scales Of Daubechies Wavelet Density Functional Parallel Computation And Fragment Method Application Analysis

Nowadays,with the large-scale electronic structure calculation and novel struc-ture,the related algorithm and calculation software have been rapidly developed.Through tracking and analyzing the relevant algorithmic innovations and improve-ments in the development process of the BigDFT open source software framework,this paper studies and combines the different scaling methods of Daubechies den-sity functional algorithms with the fragmented methods of Daubechies constrainted density functional theory.The high-performance cluster platform calculates and analyzes some computational bottlenecks and new directions of application in the computational simulation of electronic structures.First,based on the cube-scale and linear scaling algorithm of the Daubechies wavelet density functional,periodic and surface boundary condition systems can be calculated,and hundreds of atomic system systems can be tested and calculated;hundreds of atomic-scale in computational applications,a linear scaling algorithm uses the locality of atomic orbitals to convert density matrices into sparse matrixes.In combination with the development of bounded density functionals,consider the fragment method when calculating atomic systems with charge transfer conditions.Reduce the computational cost of this type of problem by reusing a flexible minimal basis set.Secondly,when using the BigDFT software cubic scale version to achieve 60 boron atom numerical simulations on the CPU,the CPU + GPU heterogeneous platform of the cubic scaling algorithm breaks the computational limit to a certain extent when the CPU core number is guaranteed to be unchanged.However,al-though the cubic scaling algorithm speeds up the computation,it is limited by the scalability of the algorithm when computing large-scale systems.The linear scal-ing algorithm of Daubechies density functional can make the calculation time and memory increase linearly with the increase of computing scale.Using the linear scaling version of BigDFT to perform numerical simulation on 120 boron atoms in the CPU platform,it was found that it can overcome the limitations of the inability to complete the operation due to lack of computational memory in the cubic scale heterogeneity test.At last,through the preliminary exploration of the recent development of the fragment method of the bounded density functional,a simple numerical simulation of the basic material is given,and the flexibility of the fragment method is found to be applicable to the material calculation in non-adiabatic and complex environments.