ArticleNature communications2024
Super-resolution techniques to simulate electronic spectra of large molecular systems.
Article in Nature communications, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Chemical Interpretation of Time-Dependent Coupled-Cluster Theory.The journal of physical chemistry. A · 2026Article
- High-fidelity super-resolution microscopy datasets spanning multispectral to hyperspectral domains via diffractive optics.Scientific data · 2026Article
- Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter Equation.Journal of chemical theory and computation · 2025Article
- Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K's Multifaceted Approach.The journal of physical chemistry. A · 2025Article
- Development of Real-Time TDDFT Program withJournal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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 a broad quasi-continuum of states simultaneously, even when the features overlap in frequency. Our approach is able to reduce the required simulation time to achieve reasonable accuracy by a factor of 20-40 with respect to standard Fourier analysis and shows promise for accurately predicting the whole spectrum of large molecules and materials.
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Registered trials
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