arXiv subjects

B. K. Sahoo

Publications and source records attributed to B. K. Sahoo.

At least 55 records · Page 3Linked to original sources

arXiv2023

Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects

Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure study of atomic systems that covers almost all of the elements in the periodic table using a single quantum algorithm has been reported. In this work, we address this gap by implementing the recently-proposed quantum algorithm, the Bayesian Phase Difference Estimation (BPDE) approach, to compute accurately fine-structure splittings, which are relativistic in origin and it also depends on quantum many-body (electron correlation) effects, of appropriately chosen states of atomic systems, including highly-charged superheavy ions. Our numerical simulations reveal that the BPDE algorithm, in the Dirac--Coulomb--Breit framework, can predict the fine-structure splitting of Boron-like ions to within 605.3 cm$^{-1}$ of root mean square deviations from the experimental ones, in the (1s, 2s, 2p, 3s, 3p) active space. We performed our simulations of relativistic and electron correlation effects on Graphics Processing Unit (GPU) by utilizing NVIDIA's cuQuantum, and observe a $\times 42.7$ speedup as compared to the CPU-only simulations in an 18-qubit active space.

quant-ph↗

arXiv2022

Constructing Electron-Atom Elastic Scattering Potentials using Relativistic Coupled-Cluster Theory: A few case studies

In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic coupled-cluster (RCC) theory for the determination of electron-atom (e-A) elastic scattering cross-sections (eSCs). The net potential of an electron, scattered elastically by an atom, is conveniently expressed as sum of static ($V_{st}$) and exchange ($V_{ex}$) potentials due to interactions of the scattered electron with the electrons of the atom and potentials due to polarization effects ($V_{pol}$) on the scattered electron by the atomic electrons. The $V_{st}$ and $V_{ex}$ potentials for the e-A eSC problems can be constructed with the knowledge of electron density function of the atom, while the $V_{pol}$ potential can be obtained using polarizabilities of the atom. In this work, we present electron densities and electric polarizabilties of Be, Mg, Ne and Ar atoms using two variants of the RCC method. Using these quantities, we construct potentials for the e-A eSC problems. For obtaining $V_{pol}$ accurately, we have evaluated the second- and third-order electric dipole and quadrupole polarizabilities in the linear response approach.

physics.atom-ph↗

arXiv2022

Isotope Shifts in Cadmium as a Sensitive Probe for Physics Beyond the Standard Model

Isotope shifts (ISs) in atomic energy levels are sensitive probes of nuclear structure and new physics beyond the Standard Model. We present an analysis of the ISs of the cadmium atom (Cd I) and singly charged cadmium ion (Cd II). ISs of the 229 nm, 326 nm, 361 nm and 480 nm lines of Cd I are measured with a variety of techniques; buffer-gas-cooled beam spectroscopy, capturing atoms in a magneto-optic-trap, and optical pumping. IS constants for the D1 and D2 lines of Cd II are calculated with high accuracy by employing analytical response relativistic coupled-cluster theory in the singles, doubles and triples approximations. Combining the calculations for Cd II with experiments, we infer IS constants for all low-lying transitions in Cd I. We benchmark these constants as calculated via different many-body methods. Our calculations for Cd II enable nuclear charge radii of Cd isotopes to be extracted with unprecedented accuracy. The combination of our precise calculations and measurements shows that King Plots for Cd I can improve the state-of-theart sensitivity to a new heavy boson by up to two orders of magnitude.

physics.atom-ph↗

arXiv2022

Roles of Blackbody Friction Forces in the Rb and Cs Atom Interferometers

Atom interferometry is amongst the most advanced technologies that provides very high-precision measurements. There can exist a number of obscure forces that can interfere with the atoms used in this instrument. In the present work, we are probing possible roles of one such important forces, known as ``blackbody friction force (BBFF)'', that may affect the precisions in the measurements made using atom interferometers based on the Rb and Cs atoms. The BBFF can be generated on atoms due to the black-body radiations emitted by the stray electromagnetic fields present in the experimental set-up and other metallic shielding. The strength of the BBFF can be calculated by integrating the complex parts of the dynamic polarizabilities of atoms, which show varying behaviour at the resonant and non-resonant transitions in the above atoms. Our analyses suggest that the off-resonant atomic transitions make significant contributions to the BBFF at low temperatures in the Rb and Cs atom interferometers. Present study also advocates that it is imperative to carry out the integration over a wide spectrum of frequencies for correct evaluation of the BBFF; specially at higher temperatures.

physics.atom-ph↗

arXiv2022

Relativistic Normal Coupled-cluster Theory Analysis of Second- and Third-order Electric Polarizabilities of Zn I

We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear response theory framework by employing a relativistic version of the normal coupled-cluster (NCC) method. The calculated dipole polarizability value is compared with available experimental and other theoretical results including those are obtained using the ordinary coupled-cluster (CC) methods in both finite-field and expectation value evaluation approaches. We also give a term-by-term comparison of contributions from our CC and NCC calculations in order to show differences in the results from these two methods. Moreover, we present results from other lower-order methods to understand the role of electron correlation effects in the determination of the above quantities. A machine learning based scheme to generate optimized basis functions for atomic calculations is developed and applied here. From the analysis of the dipole polarizability result, accuracy of the calculated quadrupole and third-order polarizability values are ascertained, for which no experimental values are currently available.

physics.atom-ph↗

arXiv2022

Accurate determination of quadrupole polarizabilities of the excited states of alkali-metal atoms

The scalar and tensor components of the electric quadrupole (E2) polarizabilities of the first two excited states of all the alkali-metal atoms are determined. To validate the calculations, we have evaluated the ground state E2 polarizabilities of these atoms and compared them with the literature values. We could not find the ground state E2 polarizability value for Fr in the literature to compare with our result. The dominant parts of these quantities are estimated by combining the precisely calculated E2 transition matrix elements of many low-lying transitions with the experimental energies, while the other contributions are estimated using lower-order methods. Our estimated values for the ground states of the above atoms are in good agreement with the literature values suggesting that our estimated E2 polarizabilities for the excited states of the alkali atoms, which were not known earlier except for the Li atom, are also quite accurate. These reported E2 polarizabilities could be useful in guiding many precision measurements in the alkali atoms.

physics.atom-ph↗

arXiv2022

Electric Dipole Moments and Static Dipole Polarizabilities of Alkali--Alkaline-Earth Molecules: Non-relativistic versus relativistic coupled-cluster theory analyses

We analyze the electric dipole moments (PDMs) and static electric dipole polarizabilities of the alkali--alkaline-earth (Alk-AlkE) dimers by employing finite-field coupled-cluster methods, both in the frameworks of non-relativistic and four-component spinfree relativistic theory. In order to carry out comparative analyses rigorously, we consider those Alk-AlkE molecules made out of the lightest to the medium-heavy constituent atoms (Alk: Li to Rb and AlkE: Be through Sr). We present behaviour of electron correlation effects as well as relativistic effects with the size of the molecules. Uncertainties to the above quantities of the investigated Alk-AlkE molecules are inferred by analyzing our results from different form of Hamiltonian, basis set, and perturbative parameter in a few representative molecules. We have also provided empirical relations by connecting average polarizabilities of the Alk-AlkE molecules with their PDMs, and atomic numbers and polarizabilities of the corresponding Alk and AlKE atoms, which can be used to roughly estimate the average polarizabilities of other heavier Alk-AlkE molecules. We finally give our recommended results, and compare them with the literature values.

physics.atom-ph↗

arXiv2022

Precision measurement of the magnetic octupole moment in $^{45}$Sc as a test for state-of-the-art atomic- and nuclear-structure theory

We report on measurements of the hyperfine $A, B$ and $C$-constants of the $3d4s^2 ~^2D_{5/2}$ and $3d4s^2 ~^2D_{3/2}$ atomic states in $^{45}$Sc. High-precision atomic calculations of the hyperfine fields of these states and second-order corrections are performed, and are used to extract $C_{5/2}=-0.06(6)$ kHz and $C_{3/2}=+0.04(3)$ kHz from the data. These results are one order of magnitude more precise than the available literature. From the combined analysis of both atomic states, we infer the nuclear magnetic octupole moment $Ω= -0.07(53) μ_N b$, including experimental and atomic structure-related uncertainties. With a single valence proton outside of a magic calcium core, scandium is ideally suited to test a variety of nuclear models, and to investigate in-depth the many intriguing nuclear structure phenomena observed within the neighboring isotopes of calcium. We perform nuclear shell-model calculations of $Ω$, and furthermore explore the use of Density Functional Theory for evaluating $Ω$. From this, mutually consistent theoretical values of $Ω$ are obtained, which are in agreement with the experimental value. This confirms atomic structure calculations possess the accuracy and precision required for magnetic octupole moment measurements, and shows that modern nuclear theory is capable of providing meaningful insight into this largely unexplored observable.

nucl-ex↗

arXiv2022

Tune-out and magic wavelengths, and electric quadrupole transition properties of the singly charged alkaline-earth metal ions

In continuation to our earlier reported data on the electric dipole (E1) matrix elements and lifetimes of the metastable states of the alkaline earth ions in [Atomic Data and Nuc. Data Tables {\bf 137} (2021) 101381], we present here the tune-out and magic wavelengths of the Mg$^+$, Ca$^+$, Sr$^+$ and Ba$^+$ alkaline earth-metal ions by determining dynamic E1 polarizabilities. Furthermore, we have evaluated the electric quadrupole (E2) matrix elements of a large number of forbidden transitions using an all-order relativistic many-body method and compare them with the previously reported values for a few selective transitions. Compilation of both the E1 and E2 transition matrix elements, will now provide a more complete knowledge about the transition properties of the considered singly charged alkaline earth-metal ions. Similarly, the listed precise values of tune-out and magic wavelengths due to the dominant E1 polarizabilities can be helpful to conduct experiments using the above ions with reduced systematics. Therefore, all these data will be immensely useful for various applications for carrying out the high-precision experiments and laboratory simulations in atomic physics, and interpreting transition lines in the astrophysical observations.

physics.atom-ph↗

arXiv2022

Spectroscopic data of Rb-isoelectronic Zr and Nb ions for astrophysical applications

We present high-accuracy spectroscopy data of line strengths, transition probabilities and oscillator strengths for the allowed transitions among the $nS_{1/2}$, $nP_{1/2,3/2}$ and $n'D_{3/2,5/2}$ states with $n=5$ to $10$ and $n'=4$ to $10$ of the Rb-isoelectronic Zr (Zr IV) and Nb (Nb V) ions. %\textcolor{red}{except for a few transitions that seem to be unreliable.} They can serve to analyse various astrophysical phenomena undergoing inside the heavenly bodies containing Zr and Nb elements. Since there is a lack of precise observational and calculated data for the spectroscopic properties in the above ions, their accurate determinations are of immense interest. The literature data, that are available only for a few selected low-lying transitions, have large discrepancies and they cannot be used reliably for the above purpose. After accounting for electron interactions through random phase approximation, Brückner orbitals, structural radiations and normalizations of wave functions in the relativistic many-body methods, we have evaluated the electric dipole amplitudes precisely. Combining these values with the observed wavelengths, the above transition properties and lifetimes of a number of excited states of the Zr IV and Nb V ions are determined and compared with the literature data.

physics.atom-ph↗

arXiv2022

Radiative properties of Cu-isoelectronic As, Se and Br ions for astrophysical applications

We present precise radiative data of line strengths, transition probabilities and oscillator strengths for the allowed transitions among the $nS_{1/2}$, $nP_{1/2,3/2}$, $n'D_{3/2,5/2}$ and $n'F_{5/2,7/2}$ states with $n=4$ to $6$ and $n'=4,5$ of the Cu-isoelectronic As, Se and Br ions. Due to unavailability of precise observations of these spectroscopic data, their accurate estimations are of great interest and useful in analyzing various astrophysical phenomena undergoing inside the heavenly bodies that contain As, Se and Br elements. An all-order perturbative many-body method in the relativistic theory framework has been employed to determine the atomic wave functions, which are further used to estimate the above quantities with the uncertainties. We found significant differences between some of our results and results that are available earlier.

physics.atom-ph↗

arXiv2022

Reply to Comment on "New physics constraints from atomic parity violation in $^{133}$Cs"

In Phys. Rev. D 103, L111303 (2021), we had reported an improved calculation of the nuclear spin-independent parity violating electric dipole transition amplitude ($E1_{PV}$) for the $6s ~ ^2S_{1/2} - 7s ~ ^2S_{1/2}$ transition in $^{133}$Cs by employing a relativistic coupled-cluster (RCC) theory. In a recent Comment, B. M. Roberts and J. S. M. Ginges have raised questions about our calculation of the so-called Core contribution to $E1_{PV}$. Our result for this contribution does not agree with theirs, but is in agreement with results from previous calculations where this contribution is given explicitly. In our reply, we explain in detail the validity of the evaluation of our core contribution. We emphasize that the Main, Core and Tail contributions have been treated on an equal footing in our work unlike the sum-over-states calculations. We also address their concerns about our approximate treatment of the contributions from the QED corrections, which was not the aim of our work, but was carried out for completeness. Nonetheless, conclusion of our above mentioned paper is not going to affect if we replace our estimated QED contribution to $E1_{PV}$ by earlier estimation.

hep-ph↗

arXiv2021

Nuclear charge radii of Na isotopes: A tale of two theories

The accuracy of atomic theory calculations limits the extraction of nuclear charge radii from isotope shift measurements of odd-proton nuclei. For Na isotopes, though precise spectroscopic measurements have existed since more than half a century, calculations by different methods offer a wide range of values. Here, we present accurate atomic calculations to reliably extract the Na charge radii. By combining experimental matter radii with nuclear coupled-cluster calculations based on nucleon-nucleon and three-nucleon forces, we constrain the parameters obtained from the atomic calculations. Therefore, this study guides atomic theory and highlights the importance of using accurate atomic and nuclear computations in our understanding of the size of light nuclei.

physics.atom-ph↗

arXiv2021

Towards CP Violation Studies on Superheavy Molecules: Theoretical and Experimental Perspective

Molecules containing superheavy atoms can be artificially created to serve as sensitive probes for study of symmetry-violating phenomena. Here, we provide a detailed theoretical study for diatomic molecules containing the superheavy lawrencium nuclei. The sensitivity to time-reversal violating properties was studied for different neutral and ionic molecules. The effective electric fields in these systems were found to be about 3-4 times larger than other known molecules on which electron electric dipole moment experiments are being performed. Similarly, these superheavy molecules exhibit an enhancement of more than 5 times for parity- and time-reversal-violating scalar-pseudoscalar nucleus-electron interactions. We also briefly comment on some experimental aspects by discussing the production of these systems.

physics.atom-ph↗

arXiv2021

Relativistic Coupled-cluster Theory Analysis of Properties of Co-like Ions

Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic states of the Co-like highly-charged ions such as Y$^{12+}$, Zr$^{13+}$, Nb$^{14+}$, Mo$^{15+}$, Tc$^{16+}$, Ru$^{17+}$, Rh$^{18+}$, Pd$^{19+}$, Ag$^{20+}$ and Cd$^{21+}$ are investigated. The singles and doubles approximated relativistic coupled-cluster theory in the framework of one electron removal Fock-space formalism is employed over the Dirac-Hartree-Fock calculations to account for the electron correlation effects for determining the aforementioned properties. Higher-order relativistic corrections due to the Breit interaction and quantum electrodynamics effects in the evaluation of energies are also quantified explicitly. Our estimated values are compared with the other available theoretical calculations and experimental results, which are found to be in good agreement with each other.

physics.atom-ph↗

arXiv2021

Assessing the Precision of Quantum Simulation of Many-Body Effects in Atomic Systems using the Variational Quantum Eigensolver Algorithm

The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous quantum mechanical treatment of the different interactions. In this pilot study, we investigate the physical effects beyond the mean-field approximation, known as electron correlation, in the ground state energies of atomic systems using the classical-quantum hybrid variational quantum eigensolver (VQE) algorithm. To this end, we consider three isoelectronic species, namely Be, Li-, and B+. This unique choice spans three classes, a neutral atom, an anion, and a cation. We have employed the unitary coupled-cluster (UCC) ansatz to perform a rigorous analysis of two very important factors that could affect the precision of the simulations of electron correlation effects within a basis, namely mapping and backend simulator. We carry out our all-electron calculations with four such basis sets. The results obtained are compared with those calculated by using the full configuration interaction, traditional coupled-cluster and the UCC methods, on a classical computer, to assess the precision of our results. A salient feature of the study involves a detailed analysis to find the number of shots (the number of times a VQE algorithm is repeated to build statistics) required for calculations with IBM Qiskit's QASM simulator backend, which mimics an ideal quantum computer. When more qubits become available, our study will serve as among the first steps taken towards computing other properties of interest to various applications such as new physics beyond the Standard Model of elementary particles and atomic clocks using the VQE algorithm.

physics.atom-ph↗

arXiv2021

Benchmarking Many-body Approaches for the Determination of Isotope Shift Constants: Application to the Li, Be$^+$ and Ar$^{15+}$ Isoelectronic Systems

We have applied relativistic coupled-cluster (RCC) theory to determine the isotope shift (IS) constants of the first eight low-lying states of the Li, Be$^+$ and Ar$^{15+}$ isoelectronic systems. Though the RCC theory with singles, doubles and triples approximation (RCCSDT method) is an exact method for these systems for a given set of basis functions, we notice large differences in the results from this method when various procedures in the RCC theory framework are adopted to estimate the IS constants. This has been demonstrated by presenting the IS constants of the aforementioned states from the finite-field, expectation value and analytical response (AR) approaches of the RCCSDT method. Contributions from valence triple excitations, Breit interaction and lower-order QED effects to the evaluation of these IS constants are also highlighted. Our results are compared with high-precision calculations reported using few-body methods wherever possible. We find that results from the AR procedure are more reliable than the other two approaches. This analysis is crucial for understanding the roles of electron correlation effects in the accurate determination of IS constants in the heavier atomic systems, where few-body methods cannot be applied.

nucl-th↗

arXiv2021

New Physics Constraints from Atomic Parity Violation in $^{133}$Cs

Our improved calculation of the nuclear spin-independent parity violating electric dipole transition amplitude ($E1_{PV}$) for $6s ~ ^2S_{1/2} - 7s ~ ^2S_{1/2}$ in $^{133}$Cs in combination with the most accurate (0.3\%) measurement of this quantity yields a new value for the nuclear weak charge $Q_W=-73.71(26)_{ex} (23)_{th}$ against the Standard Model (SM) prediction $Q_W^{\text{SM}}=-73.23(1)$. The advances in our calculation of $E1_{PV}$ have been achieved by using a variant of the perturbed relativistic coupled-cluster theory which treats the contributions of the core, valence and excited states to $E1_{PV}$ on the same footing unlike the previous high precision calculations. Furthermore, this approach resolves the controversy regarding the sign of the core correlation effects. We discuss the implications of the deviation of our result for $Q_W$ from the SM value by considering different scenarios of new physics.

hep-ph↗