The vast majority of QED results are obtained in relatively weak fields and so in the framework of perturbation theory. However, forthcoming laser facilities providing extremely high fields can be used to enter not-yet-studied regimes. Here, a scheme is proposed that might be used to reach a supercritical regime of radiation reaction or even the fully non-perturbative regime of quantum electrodynamics. The scheme considers the collision of a 100 GeV-class electron beam with a counterpropagating ultraintense electromagnetic pulse. To reach these supercritical regimes, it is unavoidable to use a pulse with ultrashort duration. Using two-dimensional particle-in-cell simulations, it is therefore shown how one can convert a next-generation optical laser to an ultraintense (I ≈ 2.9 × 10 Wcm) attosecond (duration ≈ 150 as) pulse. It is shown that if the perturbation theory persists in extreme fields, the spectrum of secondary particles can be found semi-analytically. In contrast, a comparison with experimental data may allow differentiating the contribution of high-order radiative corrections if the perturbation theory breaks.
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http://dx.doi.org/10.1038/s41598-019-45582-5 | DOI Listing |
J Chem Phys
January 2025
Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee 37830, USA.
The linear scaling divide-expand-consolidate (DEC) framework is expanded to include unrestricted Hartree-Fock references. By partitioning the orbital space and employing local molecular orbitals, the full molecular calculation can be performed as independent calculations on individual fragments, making the method well-suited for massively parallel implementations. This approach also incorporates error control through the fragment optimization threshold (FOT), which maintains precision and consistency throughout the calculations.
View Article and Find Full Text PDFObjective: Dynamic measures of team adaptation based in team cognition theory and the measurement of real-time team cognition are developed. The present study examines the validity and context-specificity of this measurement framework for simulation-based team training.
Background: Teams adapt by reorganizing their coordination behavior to overcome challenges in dynamic environments.
J Chem Theory Comput
January 2025
Center for Computational Quantum Physics, The Flatiron Institute, 162 Fifth Avenue, New York, New York, 10010, United States.
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its accuracy by benchmarking calculations on a set of small molecules against full configuration interaction and state-of-the-art QED coupled cluster (QED-CCSD) calculations.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
We present pyVPT2, a program to perform second-order vibrational perturbation theory (VPT2) computations to obtain anharmonic vibrational frequencies. This program is written in Python and can utilize any of the several quantum chemistry programs that have been interfaced to the QCEngine project of the Molecular Sciences Software Institute (MolSSI). The requisite single point energy, gradient, or Hessian computations can be automatically performed in a distributed-parallel fashion by optionally using the MolSSI's QCFractal software.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, Vienna 1190, Austria.
In the past decade, machine-learned potentials (MLP) have demonstrated the capability to predict various QM properties learned from a set of reference QM calculations. Accordingly, hybrid QM/MM simulations can be accelerated by replacement of expensive QM calculations with efficient MLP energy predictions. At the same time, alchemical free-energy perturbations (FEP) remain unachievable at the QM level of theory.
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