Demonstrating Correlation Trends in the Electric Dipole Polarizabilities of Many Low-lying States in Cesium (Cs I) through First-principle Calculations

• URL: http://arxiv.org/abs/2504.01418v1
• Date: Wed, 02 Apr 2025 07:10:28 GMT
• Title: Demonstrating Correlation Trends in the Electric Dipole Polarizabilities of Many Low-lying States in Cesium (Cs I) through First-principle Calculations
• Abstract summary: Electron correlation and higher-order relativistic effects are probed in the evaluation of several even- and odd-parity states in cesium (Cs)<n>To account for perturbation due to odd-parity E1 operator on the atomic orbitals, calculations are carried out in the linear response approach.<n>Our final $alpha_d$ values, with the estimated uncertainties, show reasonably good agreement with the previous calculations.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the Dirac-Hartree-Fock (DHF) method, second-order perturbation theory (MBPT(2)), third-order perturbation theory (MBPT(3)), random phase approximation (RPA), and singles and doubles approximated relativistic coupled-cluster (RCCSD) method. To account for perturbation due to odd-parity E1 operator on the atomic orbitals, calculations are carried out in the linear response approach. Our final $\alpha_d$ values, with the estimated uncertainties, show reasonably good agreement with the previous calculations and available experimental results. Differences among the DHF, MBPT(2), MBPT(3) and RPA results indicate pair-correlation (PC) effects play major roles than the core-polarization (CP) effects in the determination of $\alpha_d$ values in Cs. From the differences among the MBPT(3) and RCC results, we find correlations among the PC and CP effects and double CP effects together are also significant in these calculations. Contributions from the Breit interactions are found to be quite large in the high-lying states.

Related papers

• Ab initio multichannel calculation of the Bethe surface and Compton defects for molecular hydrogen [45.88028371034407]
  A correlated computation of the generalized oscillator-strength density for electrons scattering off randomly oriented molecular hydrogen is presented.<n>The present findings are expected to be helpful for calculating highly accurate energy-loss spectra for electrons passing through and ionizing molecular hydrogen gas or its isotopologues.
  arXiv  Detail & Related papers  (2026-09-10T20:51:04Z)
• Investigating Role of Electron Correlation Effects via Triple Excitations for Precise Evaluation of Energies and Hyperfine Structure Constants in $^{23}$Na [0.0]
  We calculate the ionization potentials and hyperfine structure constants of $23$Na using relativistic coupled-cluster theory.<n>We incorporate corrections from the Breit interaction, quantum electrodynamics, and the Bohr-Weisskopf (BW) effect.<n>Our calculations demonstrate that contributions from the lower-order relativistic and BW effects play almost similar roles with the electron correlation effects.
  arXiv  Detail & Related papers  (2026-07-06T12:54:01Z)
• Repulsive Inverse-Distance Interatomic Interaction from Many-Body Quantum Electrodynamics [39.27725073249277]
  We show a persistent inverse-distance MB-QED interaction stemming from the coupling between virtual photons and molecular plasmons.<n>Although weaker than vdW forces, this MB-QED $R-1$ interaction may substantially surpass gravitational attraction in future experiments.
  arXiv  Detail & Related papers  (2025-11-11T10:08:26Z)
• Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF [36.136619420474766]
  We study the ionization potentials of the MF (M = Sc, Y, La, Ac) molecules using the state-of-the-art relativistic coupled cluster approach with single, double, and perturbative triple excitations (CCSD(T))<n>We have extensively investigated the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions.
  arXiv  Detail & Related papers  (2025-02-07T22:21:50Z)
• Electron correlation effects and spin-liquid state in the Herbertsmithite Kagome lattice [0.0]
  We employ real-space variational quantum Monte Carlo methods to investigate electron correlation effects in the Kagome system. Our results show that the correlation energy increases with the concentration of $Zn_x$. The emergence of a quantum spin liquid state driven by a long-range correlation energy is discussed.
  arXiv  Detail & Related papers  (2024-11-06T12:37:24Z)
• Leading correction to the relativistic Foldy-Wouthuysen Hamiltonian [55.2480439325792]
  We rigorously derive a leading correction in the weak-field approximation to the known relativistic Foldy-Wouthuysen Hamiltonian.<n>For Dirac particles, the relativistic wave equation of the second order is obtained with a correction similar to that to the Foldy-Wouthuysen Hamiltonian.
  arXiv  Detail & Related papers  (2024-08-03T12:53:41Z)
• Real-Time Coupled Cluster Theory with Approximate Triples [2.498513378814193]
  We introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples method.<n>We demonstrate the validity of our derivation and implementation using specific applications of frequency-dependent properties.
  arXiv  Detail & Related papers  (2024-07-11T15:10:26Z)
• Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles [0.0]
  We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods. For our molecular test set, we observed deviations of the AATs for MP2 and CID upwards of 49%, varying with the choice of basis set. The inclusion of dynamic electron correlation to the perturbation of the AATs can have a significant impact on the resulting rotatory strengths and VCD spectra.
  arXiv  Detail & Related papers  (2024-06-07T18:25:24Z)
• KPZ scaling from the Krylov space [83.88591755871734]
  Recently, a superdiffusion exhibiting the Kardar-Parisi-Zhang scaling in late-time correlators and autocorrelators has been reported. Inspired by these results, we explore the KPZ scaling in correlation functions using their realization in the Krylov operator basis.
  arXiv  Detail & Related papers  (2024-06-04T20:57:59Z)
• Capturing many-body correlation effects with quantum and classical computing [40.7853309684189]
  We show the efficiency of Quantum Phase Estor (QPE) in identifying core-level states relevant to x-ray photoelectron spectroscopy. We compare and validate the QPE predictions with exact diagonalization and real-time equation-of-motion coupled cluster formulations.
  arXiv  Detail & Related papers  (2024-02-18T01:26:45Z)
• A new "gold standard": perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing [0.0]
  A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles. We propose a similar approach wherein converged UCCSD amplitudes are leveraged by a classical computer to evaluate energy corrections associated with triple excitations.
  arXiv  Detail & Related papers  (2024-01-11T16:50:14Z)
• Quantum Algorithms for Simulating Nuclear Effective Field Theories [38.88664371914129]
  We use state-of-the-art Hamiltonian-simulation methods to estimate qubit and gate costs to simulate low-energy effective field theories.<n>We find that the pionless EFT is the least costly to simulate, followed by the one-pion-exchange theory, then the dynamical-pion theory.
  arXiv  Detail & Related papers  (2023-12-08T20:09:28Z)
• The ground-state potential and dipole moment of carbon monoxide: contributions from electronic correlation, relativistic effects, QED, adiabatic, and non-adiabatic corrections [0.0]
  The ground X1Sigma+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited. The generalized relativistic pseudo-potential model was used for the effective introducing the relativity in all-electron correlation treatment. The sensitivity of resulting PEC and DMC to variations in basis set parameters and regular intramolecular perturbations were considered as well.
  arXiv  Detail & Related papers  (2023-12-08T13:31:24Z)
• 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)
• Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory [77.34726150561087]
  We present the first implementation of spin-orbit coupling effects in SO-QDNEVPT2. The accuracy of these methods is tested for the group 14 and 16 hydrides, 3d and 4d transition metal ions, and two actinide dioxides.
  arXiv  Detail & Related papers  (2022-11-11T20:03:37Z)
• $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH molecule in the excited vibrational state [77.34726150561087]
  Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. We obtain the rovibrational wave functions of RaOH in the ground electronic state and excited vibrational state using the close-coupled equations derived from the adiabatic Hamiltonian.
  arXiv  Detail & Related papers  (2020-12-15T17:08:33Z)
• Effects of Conical Intersections on Hyperfine Quenching of Hydroxyl OH in collision with an ultracold Sr atom [62.60678272919008]
  We report on ultracold collision dynamics of the hydroxyl free-radical OH with Sr atoms leading to quenching of OH hyperfine states. Our quantum-mechanical calculations of this process reveal that quenching is efficient due to anomalous molecular dynamics in the vicinity of the conical intersection.
  arXiv  Detail & Related papers  (2020-06-26T23:27:25Z)
• Hyperfine and quadrupole interactions for Dy isotopes in DyPc$_2$ molecules [77.57930329012771]
  Nuclear spin levels play an important role in understanding magnetization dynamics and implementation and control of quantum bits in lanthanide-based single-molecule magnets. We investigate the hyperfine and nuclear quadrupole interactions for $161$Dy and $163$Dy nucleus in anionic DyPc$.
  arXiv  Detail & Related papers  (2020-02-12T18:25:31Z)

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.