Super-resolution techniques to simulate electronic spectra of large molecular systems.

ABSTRACT: An accurate treatment of electronic spectra in large systems with a technique such as time-dependent density functional theory is computationally challenging. Due to the Nyquist sampling theorem, direct real-time simulations must be prohibitively long to achieve suitably sharp resolution in frequency space. Super-resolution techniques such as compressed sensing and MUSIC assume only a small number of excitations contribute to the spectrum, which fails in large molecular systems where the number of excitations is typically very large. We present an approach that combines exact short-time dynamics with approximate frequency space methods to capture large narrow features embedded in a dense manifold of smaller nearby peaks. We show that our approach can accurately capture narrow features and

SUBMITTER: Kick M 

PROVIDER: S-EPMC11393058 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature