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1. Positron pair interactions in a nearly free-electron metal

   https://doi.org/10.1140/epjd/s10053-022-00406-6  

   Mills, Jr., Allen Paine ; Fuentes-Garcia, Melina ( June 2022 , The European Physical Journal D)

   The electric field surrounding a single positron in a metal is screened by an increase in the local electron density which, in the case of nearly free-electron metals (like Al, Na, etc.), has a radial distribution similar to that of the electron in positronium (Ps). In such metals, a singlet pair of positrons would experience an attractive interaction and at low enough electron densities could possibly form a bound state that is held together by exchange and correlation energies, thus forming structures analogous to that of the positronium molecule (Ps$$_2$$${}_2$), with binding energies of a few tenths of an eV. Such di-positrons could be prevalent at positron densities of around 10$$^{18}$$${}^{18}$cm$$^{-3}$$${}^{-3}$and, if so, would be evident from an apparent broadening of the sharp step at the Fermi surface in measurements of the electron momentum distribution by the angular correlation of the 2$$\gamma $$$\gamma$annihilation radiation. Even if di-positrons are not directly formed in a metal, optical spectroscopy of Ps$$_2$$${}_2$formed in vacuum via pairs of positrons simultaneously being emitted from the surface could be applied to the direct measurement of the momentum distribution of Cooper pairs. If they exist, di-positrons in metals would yield interesting information about electron and positron interactions and at very high densities might allow the study of a di-positron Bose–Einstein condensate immersed in an electron gas.

    

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2. Electron-impact excitation of the 5$$\varvec{^2\textbf{S}_{1/2} \rightarrow 5^2\textbf{P}_{1/2}}$$ and 5$$\varvec{^2\textbf{P}_{3/2}}$$ transitions in rubidium by 40 eV electrons: theory and experiment

   https://doi.org/10.1140/epjd/s10053-022-00413-7  

   Hamilton, K. R. ; Zatsarinny, O. ; Bartschat, K. ; Predojević, B. ; Šević, D. ; Marinković, B. P. ; Brunger, M. J. ( May 2022 , The European Physical Journal D)

   We report on a series of detailed Breit-Pauli and Dirac B-spline R-matrix (DBSR) differential cross section (DCS) calculations for excitation of the$$5\,^2\textrm{S}_{1/2} \rightarrow 5\,^2\textrm{P}_{1/2}$$$5{}^2{\text{S}}_{1/2}\to 5{}^2{\text{P}}_{1/2}$and$$5\,^2\textrm{S}_{1/2}\rightarrow 5\,^2\textrm{P}_{3/2}$$$5{}^2{\text{S}}_{1/2}\to 5{}^2{\text{P}}_{3/2}$states in rubidium by 40 eV incident electrons. The early BP computations shown here were carried out with both 5 states and 12 states, while the DBSR models coupled 150 and 325 states, respectively. We also report corresponding results from a limited set of DCS measurements on the unresolved$$5\,^2\textrm{P}_{1/2,3/2}$$$5{}^2{\text{P}}_{1/2,3/2}$states, with the experimental data being restricted to the scattered electron angular range 2–$$10^\circ $$${10}^{\circ }$. Typically, good agreement is found between our calculated and measured DCS for excitation of the unresolved$$5\,^2\textrm{P}_{1/2,3/2}$$$5{}^2{\text{P}}_{1/2,3/2}$states, with best accord being found between the DBSR predictions and the measured data. The present theoretical and experimental results are also compared with predictions from earlier 40 eV calculations using the nonrelativistic Distorted-Wave Born Approximation and a Relativistic Distorted-Wave model.

    

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3. Energy-Conserving Hermite Methods for Maxwell’s Equations

   https://doi.org/10.1007/s42967-024-00469-9  

   Appelö, Daniel ; Hagstrom, Thomas ; Law, Yann-Meing ( February 2025 , Communications on Applied Mathematics and Computation)

   Energy-conserving Hermite methods for solving Maxwell’s equations in dielectric and dispersive media are described and analyzed. In three space dimensions, methods of order 2mto$$2m+2$$$2m+2$require$$(m+1)^3$$${(m+1)}^3$degrees-of-freedom per node for each field variable and can be explicitly marched in time with steps independent ofm. We prove the stability for time steps limited only by domain-of-dependence requirements along with error estimates in a special semi-norm associated with the interpolation process. Numerical experiments are presented which demonstrate that Hermite methods of very high order enable the efficient simulation of the electromagnetic wave propagation over thousands of wavelengths.

    

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4. Exploring Jahn-Teller distortions: a local vibrational mode perspective

   https://doi.org/10.1007/s00894-024-05882-8  

   Quintano, Mateus ; Moura, Renaldo T ; Kraka, Elfi ( April 2024 , Journal of Molecular Modeling)

   The characterization of normal mode (CNM) procedure coupled with an adiabatic connection scheme (ACS) between local and normal vibrational modes, both being a part of the Local Vibrational Mode theory developed in our group, can identify spectral changes as structural fingerprints that monitor symmetry alterations, such as those caused by Jahn-Teller (JT) distortions. Employing the PBE0/Def2-TZVP level of theory, we investigated in this proof-of-concept study the hexaaquachromium cation case,$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$/$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$, as a commonly known example for a JT distortion, followed by the more difficult ferrous and ferric hexacyanide anion case,$$\mathrm {[Fe{(CN)}_6]^{4-}}$$${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$/$$\mathrm {[Fe{(CN)}_6]^{3-}}$$${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$. We found that in both cases CNM of the characteristic normal vibrational modes reflects delocalization consistent with high symmetry and ACS confirms symmetry breaking, as evidenced by the separation of axial and equatorial group frequencies. As underlined by the Cremer-Kraka criterion for covalent bonding, from$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$to$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$there is an increase in axial covalency whereas the equatorial bonds shift toward electrostatic character. From$$\mathrm {[Fe{(CN)}_6]^{4-}}$$${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$to$$\mathrm {[Fe{(CN)}_6]^{3-}}$$${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$we observed an increase in covalency without altering the bond nature. Distinct$$\pi $$$\pi$back-donation disparity could be confirmed by comparison with the isolated CN$$^-$$${}^{-}$system. In summary, our study positions the CNM/ACS protocol as a robust tool for investigating less-explored JT distortions, paving the way for future applications.

   The adiabatic connection scheme relates local to normal modes, with symmetry breaking giving rise to axial and equatorial group local frequencies

    

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5. Spin density matrix elements in exclusive $$\rho ^0$$ meson muoproduction

   https://doi.org/10.1140/epjc/s10052-023-11359-4  

   Alexeev, G D ; Alexeev, M G ; Alice, C ; Amoroso, A ; Andrieux, V ; Anosov, V ; Augsten, K ; Augustyniak, W ; Azevedo, C_D R ; Badelek, B ; et al ( October 2023 , The European Physical Journal C)

   We report on a measurement of Spin Density Matrix Elements (SDMEs) in hard exclusive$$\rho ^0$$${\rho }^0$meson muoproduction at COMPASS using 160 GeV/cpolarised$$ \mu ^{+}$$${\mu }^{+}$and$$ \mu ^{-}$$${\mu }^{-}$beams impinging on a liquid hydrogen target. The measurement covers the kinematic range 5.0 GeV/$$c^2$$$c^2$$$< W<$$$<W<$17.0 GeV/$$c^2$$$c^2$, 1.0 (GeV/c)$$^2$$${}^2$$$< Q^2<$$$<Q^2<$10.0 (GeV/c)$$^2$$${}^2$and 0.01 (GeV/c)$$^2$$${}^2$$$< p_{\textrm{T}}^2<$$$<p_{\text{T}}^2<$0.5 (GeV/c)$$^2$$${}^2$. Here,Wdenotes the mass of the final hadronic system,$$Q^2$$$Q^2$the virtuality of the exchanged photon, and$$p_{\textrm{T}}$$$p_{\text{T}}$the transverse momentum of the$$\rho ^0$$${\rho }^0$meson with respect to the virtual-photon direction. The measured non-zero SDMEs for the transitions of transversely polarised virtual photons to longitudinally polarised vector mesons ($$\gamma ^*_T \rightarrow V^{ }_L$$${\gamma }_T^{\ast }\to V_L^{}$) indicate a violation ofs-channel helicity conservation. Additionally, we observe a dominant contribution of natural-parity-exchange transitions and a very small contribution of unnatural-parity-exchange transitions, which is compatible with zero within experimental uncertainties. The results provide important input for modelling Generalised Parton Distributions (GPDs). In particular, they may allow one to evaluate in a model-dependent way the role of parton helicity-flip GPDs in exclusive$$\rho ^0$$${\rho }^0$production.

    

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