In this paper, we propose a protocol to realize non-adiabatic holonomic quantum computation (NHQC) of cavity modes via invariant-based reverse engineering. Coupling cavity modes with an auxiliary atom trapped in a cavity, we derive effective Hamiltonians with the help of laser pulses. Based on the derived Hamiltonians, invariant-based reverse engineering is used to find proper evolution paths for NHQC. Moreover, the systematic-error-sensitivity nullified optimal control method is considered in the parameter selections, making the protocol insensitive to the influence of systematic errors of pulses. We also estimate the imperfections induced by random noise and decoherence. Numerical results show that the protocol holds robustness against these imperfections. Therefore, the protocol may provide useful perspectives to quantum computation with optical qubits in cavity quantum electrodynamics systems. This article is part of the theme issue 'Shortcuts to adiabaticity: theoretical, experimental and interdisciplinary perspectives'.
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http://dx.doi.org/10.1098/rsta.2021.0279 | DOI Listing |
Commun Biol
January 2025
Faculty of Science, Ibaraki University, Mito, Japan.
Halorhodospira (Hlr.) halophila strain BN9622 is an extremely halophilic and alkaliphilic purple phototrophic bacterium and has been widely used as a model for exploring the osmoadaptive and photosynthetic strategies employed by phototrophic extreme halophiles that enable them to thrive in hypersaline environments. Here we present the cryo-EM structures of (1) a unique native Hlr.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 China. Electronic address:
The line list is essential for accurately modeling various astrophysical phenomena, such as stellar photospheres and atmospheres of extrasolar planets. This paper introduces a new line database for the PS molecule spanning from the ultraviolet to the infrared regions, covering wavenumbers up to 45000 cm and containing over ten million transitions between 150,458 states with total angular momentum J < 160. Accurate line intensities for rotational, vibrational and electronic transitions are generated by using the general purpose variational code DUO.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Departament de Farmàcia i Tecnologia Farmacèutica, i Fisicoquímica, Facultat de Farmàcia i Ciències de l'Alimentació, Universitat de Barcelona (UB), Barcelona, Spain.
Continuum solvation models such as the polarizable continuum model and the conductor-like screening model are widely used in quantum chemistry, but their application to large biosystems is hampered by their computational cost. Here, we report the parametrization of the Miertus-Scrocco-Tomasi (MST) model for the prediction of hydration free energies of neutral and ionic molecules based on the domain decomposition formulation of COSMO (ddCOSMO), which allows a drastic reduction of the computational cost by several orders of magnitude. We also introduce several novelties in MST, like a new definition of atom types based on hybridization and an automatic setup of the cavity for charged regions.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, London, UK.
We report nonadiabatic dynamics computations on CH initiated on a coherent superposition of the five lowest cationic states, employing the Quantum Ehrenfest method. In addition to the totally symmetric carbon-carbon double bond stretch and carbon-hydrogen stretches, we see that the three non-totally symmetric modes become stimulated; torsion and three different CH stretching patterns. Thus, a coherent superposition of states, of the type involved in an attochemistry experiment, leads to the stimulation of specific non-totally symmetric motions.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Instituto de Química, Universidade de Brasília, Brasília, Brazil.
This study aims to shed light on the mechanism and kinetics of 1,4-dioxane degradation by hydroxyl radical (OH) across various solvation conditions to evaluate electronic and structural properties at the MP2/aug-cc-pVTZ level. Transition states (TS) structures determined in the gas phase and SMD solvation model reveal similar hydrogen abstraction patterns. In contrast, the explicit solvation model (ES) introduces significant changes, suggesting a kinetic preference for axial pathways.
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