A Comparative Study of Correlation and Relativistic Effects on Atomic Ionization Energy

• URL: http://arxiv.org/abs/2602.05659v1
• Date: Thu, 05 Feb 2026 13:42:01 GMT
• Title: A Comparative Study of Correlation and Relativistic Effects on Atomic Ionization Energy
• Authors: Mohamed Kahil, Fatima Fakih, Nabil Joudieh, Nidal Chamoun,
• Abstract summary: We show that the combined effect of relativity and correlation on ionization energy does not equal the sum of their individual contributions.<n>This non-additivity indicates that relativistic and correlation effects are not independent.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: This study investigates the interplay between relativistic effects and electron correlation effects on the first ionization energies of heavy atoms (Au through Rn, Z = 79-86). We perform two complementary analyses: (1) comparing relativistic corrections computed at both the Hartree-Fock (HF) and coupled cluster CCSD(T) levels to assess how correlation influences the magnitude of relativistic corrections, and (2) comparing correlation corrections computed within both non-relativistic and relativistic frameworks to determine how relativity influences the magnitude of correlation corrections. Our results reveal a striking non-linear relationship between these two effects. Specifically, the combined effect of relativity and correlation on ionization energy does not equal the sum of their individual contributions. This non-additivity indicates that relativistic and correlation effects are not independent; they interact in complex ways that depend on the atomic system. We find that for some atoms, the two effects enhance each other, while for others they partially cancel. Moreover, the order in which one may add "separate" effects also counts, in that adding "pure" relativistic effects to the remaining outcome (including correlation) would give a different result than when adding "pure" correlation effects to the remaining outcome (including relativity). These findings demonstrate that relativistic and correlation effects are inherently non-additive, reflecting the non-linearity of the quantum many-body problem. Accurate computational predictions of ionization energies in heavy-element systems thus require simultaneous treatment of both effects rather than treating them as independent contributions.

Related papers

• Signatures of coherent energy transfer and exciton delocalization in time-resolved optical cross correlations [45.88028371034407]
  We investigate how optical second-order cross correlations witness the quantum features of a prototype donor-acceptor light-harvesting unit.<n>Our work strengthens the idea that measurements of the intensity quantum cross correlations can provide distinctive signatures of the quantum behavior of biophysical emitters.
  arXiv  Detail & Related papers  (2025-12-19T16:19:25Z)
• Evolution of multi-qubit correlations driven by mutual interactions [49.1574468325115]
  We analyze the evolution of the correlation tensor elements of quantum systems composed of $frac12$-spins.<n>We show how a strong external field can play a stabilizing factor with respect to certain correlation characteristics.
  arXiv  Detail & Related papers  (2025-07-01T11:45:08Z)
• The Influence of Thermal Fluctuations on Bosonic Correlations and the AC Stark Effect in Two-Level Atoms: A Superstatistical Perspective [0.0]
  We study the influence of thermal fluctuations on the two-time correlation functions of bosonic baths within a superstatistics framework. We also analyze the impact of these fluctuations on the quantum master equation of a damped two-level atom coupled to an out-of-equilibrium radiation bath.
  arXiv  Detail & Related papers  (2024-11-20T00:25:44Z)
• Photon correlation time-asymmetry and dynamical coherence in multichromophoric systems [44.99833362998488]
  We show that time-asymmetries in the cross-correlations of photons corresponding to different polarizations can be exploited to probe quantum coherent transport mechanisms and steady-state coherence properties. Our results put forward photon correlation asymmetry as a promising approach to investigate coherent contributions to excited-stated dynamics in molecular aggregates and other many-site quantum emitters.
  arXiv  Detail & Related papers  (2024-04-24T21:06:01Z)
• Symmetrisation effects on the correlation time delay [0.0]
  We analyze the electronic correlation contribution to the time delay in the photo-ionization of the excited ortho- and para-Helium states. A simple estimation, based on the ionization probability amplitudes, shows that the different form of anti-symmetrising both states can in principle lead to very different values of the correlation time delay.
  arXiv  Detail & Related papers  (2024-03-20T12:15:31Z)
• The quantum Hall effect under the influence of gravity and inertia: A unified approach [44.99833362998488]
  We examine how both the integer and the fractional quantum Hall effects behave under a combined influence of gravity and inertia. The general Hamiltonian for describing the combined effect of gravity, rotation and inertia on the electrons of a Hall sample is then built and the eigenstates are obtained.
  arXiv  Detail & Related papers  (2024-03-11T18:01:55Z)
• Nonlocal thermoelectric detection of interaction and correlations in edge states [62.997667081978825]
  We propose the nonlocal thermoelectric response as a direct indicator of the presence of interactions, nonthermal states and the effect of correlations. A setup with two controllable quantum point contacts allows thermoelectricity to monitor the interacting system thermalisation.
  arXiv  Detail & Related papers  (2023-07-18T16:28:59Z)
• Quantum Control of Atom-Ion Charge Exchange via Light-induced Conical Intersections [66.33913750180542]
  Conical intersections are crossing points or lines between two or more adiabatic electronic potential energy surfaces. We predict significant or measurable non-adiabatic effects in an ultracold atom-ion charge-exchange reaction. In the laser frequency window, where conical interactions are present, the difference in rate coefficients can be as large as $10-9$ cm$3$/s.
  arXiv  Detail & Related papers  (2023-04-15T14:43:21Z)
• Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities [0.0]
  We study the effect on the pair probability, intracule, and extracule densities caused by relativity. Preliminary results suggest that this observation is also valid when electronic correlation effects are considered.
  arXiv  Detail & Related papers  (2022-09-20T08:13:43Z)
• Schwinger effect of Gaussian correlations in constant electric fields [0.0]
  We pay special attention to the difference of the Schwinger effect of correlations between modes of fermion-fermion and qubit-bosonic fields studied previously. We also study the redistribution and conservativeness of the correlations under the Schwinger effect.
  arXiv  Detail & Related papers  (2022-01-11T15:27:03Z)
• Quantum asymmetry and noisy multi-mode interferometry [55.41644538483948]
  Quantum asymmetry is a physical resource which coincides with the amount of coherence between the eigenspaces of a generator. We show that the asymmetry may emphincrease as a result of a emphdecrease of coherence inside a degenerate subspace.
  arXiv  Detail & Related papers  (2021-07-23T07:30:57Z)
• Effect of inter-system coupling on heat transport in a microscopic collision model [21.9802187221101]
  We consider a bipartite system composed of two subsystems each coupled to its own thermal environment. We mainly study whether the approximation (i.e., the inter-system interaction is ignored when modeling the system-environment coupling) is valid or not.
  arXiv  Detail & Related papers  (2020-12-23T09:34:50Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.