Collisional radiative (CR) models based on ab initio atomic structure calculation have been utilized over 20 years to analyze many-electron atomic and ionic spectra. Although the population distribution of the excited states in plasmas and their emission spectra are computed using CR models, systematic and analytical understanding of the population kinetics is still lacking. In this work, we present a reduced model of the population dynamics in many-electron atomic ions, in which we approximate the dense energy structure of complex many-electron atoms by a continuum, a continuous CR model (CCRM). Using this simplification, we show an analytical population distribution of many-electron atoms in plasmas and its electron-density and temperature dependence. In particular, the CCRM shows that the population distribution of highly excited states of many-electron atoms in plasmas resembles a Boltzmann distribution but with an effective excitation temperature. We also show the existence of three typical electron-density regions and two electron-temperature regions where the parameter dependence of the excitation temperature is different. Analytical representations of the effective excitation temperature and the boundaries of these phases are also presented.
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http://dx.doi.org/10.1103/PhysRevE.102.053211 | DOI Listing |
Entropy (Basel)
November 2024
National Key Laboratory of Particle Transport and Separation Technology, Tianjin 300180, China.
Data-driven machine learning approaches with precise predictive capabilities are proposed to address the long-standing challenges in the calculation of complex many-electron atomic systems, including high computational costs and limited accuracy. In this work, we develop a general workflow for machine learning-assisted atomic structure calculations based on the Cowan code's Hartree-Fock with relativistic corrections (HFR) theory. The workflow incorporates enhanced ElasticNet and XGBoost algorithms, refined using entropy weight methodology to optimize performance.
View Article and Find Full Text PDFJ Chem Phys
November 2024
Charles University, Faculty of Mathematics and Physics, Institute of Theoretical Physics, V Holešovičkách 2, 180 00 Prague, Czech Republic.
Sci Rep
October 2024
Culham Centre for Fusion Energy, UK Atomic Energy Authority, UKAEA, Culham Science Centre, Abingdon, OX143DB, UK.
We present the theory, concept and design of an efficient, megawatt coherent Cherenkov radiation source based on a two-dimensional periodic surface lattice (2D-PSL) cavity combined with a novel energy recovery system for the generation of highly efficient (> 50%) single-frequency radiation. We demonstrate the scalability of the transverse dimension of the 2D-PSL cavity of the Cherenkov source and thus the potential for efficient, continuous-wave, high-power (> 1 MW) operation; fundamental to the eventual realization of clean, fusion energy. These new sources, with the capacity to operate in the 0.
View Article and Find Full Text PDFChemistry
October 2024
Department of Chemistry, Ghent University, Krijgslaan 281 (S3), B, 9000, Ghent, Belgium.
Quantum information theory provides a powerful toolbox of descriptors that characterize many-electron systems based on quantum information patterns between open quantum systems. Despite the wealth of insights gained in the condensed matter community, the use of these descriptors to study interactions between atoms in a molecule remains limited. In this study, we develop a quantum information framework for molecules that characterizes the quantum information patterns between quantum atoms as defined in the Quantum Theory of Atoms in Molecules.
View Article and Find Full Text PDFJ Phys Chem A
August 2024
Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States.
The reliable and accurate prediction of chemical properties is a key goal in quantum chemistry. Transition-metal-containing complexes can often pose difficulties to quantum mechanical methods for multiple reasons, including many electron configurations contributing to the overall electronic description of the system and the large number of electrons significantly increasing the amount of computational resources required. Often, multiconfigurational electronic structure methods are employed for such systems, and the cost of these calculations can be reduced by the use of an effective core potential (ECP).
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