ES22-Hurtado
2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session
Author: Hurtado, Adrian - Institute of Advanced Computational Science, Stony Brook University
Title: The fast and accurate calculation of frequency-dependent response properties using a multiresolution adaptive numerical solver at the basis set limit
Abstract: Computing time-dependent molecular properties is an essential task in electronic structure calculations. A computationally efficient method for computing time-dependent response properties is implemented via a time-dependent density matrix formalism. However, calculating frequency-dependent response properties on large, physically relevant systems remains challenging. We present a new multiresolution solver capable of solving the frequency-dependent response equations implemented in our numerical software MADNESS. The solver uses the sparse and adaptive representation of operators in the multiwavelet bases, making possible computing frequency-dependent response properties of large molecules with guaranteed precision and reduced-scaling computational time. To validate our solver, we report preliminary Hartree-Fock frequency-dependent polarizabilities results benchmarked against several Gaussian basis sets.
Other authors:
1. Harrison, Robert, Institute of Advanced Computational Science, Stony Brook University
2. Sekino, Hideo, Institute of Advanced Computational Science, Stony Brook University