Chao Yang - Low rank approximation in electron excitation calculations - IPAM at UCLA
Presenter
May 2, 2022
Abstract
Recorded 02 May 2022. Chao Yang of Lawrence Berkeley National Laboratory presents "Low rank approximation in electron excitation calculations" at IPAM's Large-Scale Certified Numerical Methods in Quantum Mechanics Workshop.
Abstract: A practical way to study electron excitation computationally is to first use the Kohn-Sham density functional theory (DFT) to perform a ground state calculation, and then solve a Dyson's equation satisfied by a one-particle or two particle Green's function derived from a many-body perturbation theory or linear response analysis. This type of calculation is often computationally demanding because it requires diagonalizing a Hamiltonian that is more costly to construct and potentially much larger in dimension. I will describe how a recently developed low rank approximation technique called interpolative separable density fitting (ISDF) can be used to significantly reduce the computational cost. I will explain why low rank approximation is effective in these post-DFT calculations and demonstrate the accuracy and computational efficiency of such an approach.
Learn more online at: http://www.ipam.ucla.edu/programs/workshops/workshop-iii-large-scale-certified-numerical-methods-in-quantum-mechanics/?tab=schedule