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Time dependent variational description of one-dimensional inelastic scattering

M. A. M. Deagular, Coraci Pereira Malta

Published Jan 1, 1985• 0 citations
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The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process studied and characterized with the information quantities is the interatomic Coulombic electronic capture, an inelastic process that can lead to dissociation of the target molecule. The analysis focuses on a one-dimensional transversely confined NeHe molecule model used to simulate the scattering between an electron ${e}^{\ensuremath{-}}(\text{particle})$ and a ${\text{NeHe}}^{+}$ ion (molecule). The time-independent Schr\"odinger equation is solved using the finite element method with a self-developed Julia package FEMTISE to compute potential energy curves and the parameters of the interactions between particles. The time-dependent Schr\"odinger equation is solved using the multiconfiguration time-dependent Hartree algorithm. The time-dependent electronic and nuclear probability densities are calculated for different electron incoming energies, evidencing elastic and inelastic processes that can be correlated to changes in von Neumann entropy, von Neumann mutual information, and Shannon mutual information. The expectation value of the position of the particles, as well as their standard deviations, are analyzed along the whole dynamics and related to the entanglement during the collision and after the process is over, thus highlighting the dynamics of entanglement generation. It is shown that the correlations generated in the collision are partially retained only when the inelastic process is active.

arXiv:2411.10358•Physical Review A•May 7, 2025•2 citations
The local equilibration time τeqτ_{\rm eq}τeq​ of quantum many-body systems is conjectured to be bounded below by the Planckian time ℏ/T\hbar /Tℏ/T. We formalize this conjecture by defining τeqτ_{\rm eq}τeq​ as the time scale at which a hydrodynamic description emerges for conserved densities. Drawing on analytic properties of real time thermal correlators, we establish a rigorous lower bound τeq≥αℏ/Tτ_{\rm eq} \geq α\hbar /Tτeq​≥αℏ/T on the onset of hydrodynamic behavior in a `regulated' thermal two-point function. The dimensionless coefficient ααα depends only on dimensionality and the type of hydrodynamic or diffusive behavior that emerges, and is independent of the thermalization mechanism or other microscopic details. This bound applies universally to local quantum many-body systems, with or without a quasiparticle description, including in the presence of inelastic scattering.
We present a time-dependent quantum algorithm for nuclear inelastic scattering in the time-dependent basis function on qubits approach. This algorithm aims to quantum simulate a subset of the nuclear inelastic scattering problems that are of physical interest in which the internal degrees of freedom of the reaction system are excited by time-dependent external interactions. We expect that our algorithm will enable an exponential speedup in simulating the dynamics of the subset of the inelastic scattering problems, which would also be advantageous for the applications to more complicated scattering problems. For a demonstration problem, we solve for the Coulomb excitation of the deuteron, where the quantum simulations are performed with IBM Qiskit.
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process studied and characterized with the information quantities is the interatomic Coulombic electronic capture, an inelastic process that can lead to dissociation of the target molecule. The analysis focuses on a one-dimensional transversely confined NeHe molecule model used to simulate the scattering between an electron ${e}^{\ensuremath{-}}(\text{particle})$ and a NeHe+{\text{NeHe}}^{+}NeHe+ ion (molecule). The time-independent Schr\"odinger equation is solved using the finite element method with a self-developed Julia package FEMTISE to compute potential energy curves and the parameters of the interactions between particles. The time-dependent Schr\"odinger equation is solved using the multiconfiguration time-dependent Hartree algorithm. The time-dependent electronic and nuclear probability densities are calculated for different electron incoming energies, evidencing elastic and inelastic processes that can be correlated to changes in von Neumann entropy, von Neumann mutual information, and Shannon mutual information. The expectation value of the position of the particles, as well as their standard deviations, are analyzed along the whole dynamics and related to the entanglement during the collision and after the process is over, thus highlighting the dynamics of entanglement generation. It is shown that the correlations generated in the collision are partially retained only when the inelastic process is active.