Application of compressed sensing to the simulation of atomic systems

TL;DR

This paper demonstrates that compressed sensing can significantly accelerate the simulation of atomic and molecular systems, reducing computational costs by about 80% in spectral calculations.

Contribution

It introduces the novel application of compressed sensing to real-time simulations of atomic systems, improving efficiency in electronic and nuclear dynamics modeling.

Findings

Propagation time reduced by approximately five times

Computational cost decreased significantly for spectral calculations

Effective application to electronic and nuclear dynamics

Abstract

Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can also be used to speed up numerical simulations. We apply compressed sensing to extract information from the real-time simulation of atomic and molecular systems, including electronic and nuclear dynamics. We find that for the calculation of vibrational and optical spectra the total propagation time, and hence the computational cost, can be reduced by approximately a factor of five.