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Towards Efficient Computation for Ground State in Density Funcitonal Theory

Abstract 
In material science and engineering, density functional theory occasionally be used in multiscale modeling. Due to the singularity in Hamiltonian, physical constraints for the solution, the size of the system, etc., the efficiency of numerical simulation is a key point for the computation of those multiscale models. In this talk, numerical issues in density functional theory will be described, and our works towards efficient algorithms will be given. In particular, a numerical library AFEABIC will be introduced, based on which a variety of numerical experiments will be demonstrated.