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Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li-S Batteries.
Chemphyschem
October 2024
Institute of Chemistry, Martin Luther University Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120, Halle (Saale), Germany.
Sulfur/carbon copolymers have emerged as promising alternatives for conventional crystalline sulfur cathodes for lithium-sulfur batteries. Among these, sulfur-n-1,3-diisopropenylbenzene (S/DIB) copolymers, which present a 3D network of DIB molecules interconnected via sulfur chains, have particularly shown a good performance and, therefore, have been under intensive experimental and theoretical investigations. However, their structural complexity and flexibility have hindered a clear understanding of their structural evolution during redox reactions at an atomistic level.
View Article and Find Full Text PDFOrigin and fate of the pseudogap in the doped Hubbard model.
Science
September 2024
CPHT, CNRS, Ecole Polytechnique, Institut Polytechnique de Paris, 91128 Palaiseau, France.
The relationship between the pseudogap and underlying ground-state phases has not yet been rigorously established. We investigated the doped two-dimensional Hubbard model at finite temperature using controlled diagrammatic Monte Carlo calculations, allowing for the computation of spectral properties in the infinite-size limit and with arbitrary momentum resolution. We found three distinct regimes as a function of doping and interaction strength: a weakly correlated metal, a correlated metal with strong interaction effects, and a pseudogap regime at low doping.
View Article and Find Full Text PDFTheory of the Spectral Function of Fermi Polarons at Finite Temperature.
Phys Rev Lett
August 2024
Centre for Quantum Technology Theory, Swinburne University of Technology, Melbourne 3122, Australia.
We develop a general theory of Fermi polarons at nonzero temperature, including particle-hole excitations of the Fermi sea shakeup to arbitrarily high orders. The exact set of equations of the spectral function is derived by using both Chevy ansatz and diagrammatic approach, and their equivalence is clarified to hold in free space only, with an unregularized infinitesimal interaction strength. The correction to the polaron spectral function arising from two-particle-hole excitations is explicitly examined for an exemplary case of Fermi polarons in one-dimensional optical lattices.
View Article and Find Full Text PDFCalculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck-Condon methods.
J Chem Phys
July 2024
Chemistry and Biochemistry, University of California Merced, Merced, California 95343, USA.
Accurately modeling absorption and fluorescence spectra for molecules in solution poses a challenge due to the need to incorporate both vibronic and environmental effects, as well as the necessity of accurate excited state electronic structure calculations. Nuclear ensemble approaches capture explicit environmental effects, Franck-Condon methods capture vibronic effects, and recently introduced ensemble-Franck-Condon approaches combine the advantages of both methods. In this study, we present and analyze simulated absorption and fluorescence spectra generated with combined ensemble-Franck-Condon approaches for three chromophore-solvent systems and compare them to standard ensemble and Franck-Condon spectra, as well as to the experiment.
View Article and Find Full Text PDFManaging temperature in open quantum systems strongly coupled with structured environments.
J Chem Phys
June 2024
Institut de Chimie Physique, Université Paris-Saclay-CNRS, UMR8000, F-91400 Orsay, France.
In non-perturbative non-Markovian open quantum systems, reaching either low temperatures with the hierarchical equations of motion (HEOM) or high temperatures with the Thermalized Time Evolving Density Operator with Orthogonal Polynomials Algorithm (T-TEDOPA) formalism in Hilbert space remains challenging. We compare different ways of modeling the environment. Sampling the Fourier transform of the bath correlation function, also called temperature dependent spectral density, proves to be very effective.
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