arXiv subjects

B. P. Das

Publications and source records attributed to B. P. Das.

At least 37 records · Page 2Linked to original sources

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

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↗

arXiv2020

Constraints on new physics from an improved calculation of parity violation in $^{133}$Cs

We report the result of our 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 to an accuracy of 0.3\% using a variant of the perturbed relativistic coupled-cluster theory. In the present work, we treat the contributions of both the low-lying and high-lying excited states to the above mentioned amplitude on the same footing, thereby overcoming the limitations of previous high accuracy relativistic coupled cluster calculations. We obtain an accurate value for the vector polarizability ($β$) for the above transition and by combining it with the results from our present calculation of $E1_{PV}$ and the latest measurement of $Im(E1_{PV}/β)$, we extract the nuclear weak charge ($Q_W$); and analyze its deviation from its value in the Standard Model (SM) in order to constrain certain scenarios of new physics beyond the SM.

hep-ph↗

arXiv2020

Significance of non-linear terms in the relativistic coupled-cluster theory in the determination of molecular properties

The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to singles and doubles excitations (RCCSD method). The effective electric fields (${\cal E}_{eff}$) and molecular permanent electric dipole moments (PDMs) of SrF, BaF and mercury monohalides (HgX with X = F, Cl, Br, and I) molecules are of immense interest for probing fundamental physics. In our earlier calculations of ${\cal E}_{eff}$ and PDMs for the above molecules, we had neglected the non-linear terms in the property evaluation expression of the RCCSD method. In this work, we demonstrate the roles of these terms in determining above quantities and their computational time scalability with number of processors of a computer. We also compare our results with previous calculations that employed variants of RCC theory as well as other many-body methods, and available experimental values.

physics.atom-ph↗

arXiv2019

Relativistic many-body analysis of the electric dipole moment enhancement factor of 210Fr and associated properties

The relativistic coupled-cluster (RCC) method is a powerful many-body method, particularly in the evaluation of electronic wave functions of heavy atoms and molecules, and can be used to calculate various atomic and molecular properties. One such atomic property is the enhancement factor (R) of the atomic electric dipole moment (EDM) due to an electron EDM needed in electron EDM searches. The EDM of the electron is a sensitive probe of CP-violation, and its search could provide insights into new physics beyond the Standard Model, as well as open questions in cosmology. Electron EDM searches using atoms require the theoretical evaluation of R to provide an upper limit for the magnitude of the electron EDM. In this work, we calculate R of 210Fr in the ground state using an improved RCC method, and perform an analysis on the many-body processes occurring within the system. The RCC method allows one to capture the effects of both the electromagnetic interaction and P- and T-violating interactions, and our work develops this method beyond what had been implemented in the previous works. We also perform calculations of hyperfine structure constants, electric dipole transition matrix elements, and excitation energies, to assess the accuracy of R and the success of our improved method. Finally, we present calculations of R with corrections due to Breit interaction effects, approximate quantum electrodynamics (QED) effects, and some leading triple excitation terms added perturbatively, to assess how significantly these terms contribute to the result. We obtain a final value of R = 799, with an estimated 3% error, which is about 11% smaller than a previously reported theoretical calculation.

physics.atom-ph↗

arXiv2019

An optical lattice based method for precise measurements of atomic parity violation

We propose a method for measuring parity violation in neutral atoms. It is an adaptation of a seminal work by Fortson [Phys. Rev. Lett. {\bf 70}, 2383 (1993)], proposing a scheme for a single trapped ion. In our version, a large sample of neutral atoms should be localised in an optical lattice overlapping a grid of detection sites, all tailored as the single site in Fortson's work. The methodology is of general applicability, but as an example we estimate the achievable signal in an experiment probing a nuclear spin independent parity violation on the line $6\mathrm{s}\,^2\mathrm{S}_{1/2}$--$5\mathrm{d}\,^2\mathrm{D}_{3/2}$ in $^{133}$Cs. The projected result is based on realistic parameters and \textit{ab initio} calculations of transition amplitudes, using the relativistic coupled-cluster method. The final result is a predicted spectroscopic signature, evidencing parity violation, of the order of 1 Hz, for a sample of $10^8$ atoms. We show that a total interrogation time of 30000 s should suffice for achieving a precision of the order of 0.1\% --- surpassing previous determinations of the weak charge in Cs by at least a factor of five.

physics.atom-ph↗

arXiv2019

Macro-coherent radiative emission of neutrino pair between parity-even atomic states

A new scheme to determine the neutrino mass matrix is proposed using atomic de-excitation between two states of a few eV energy spacing. The determination of the smallest neutrino mass of the order of 1 meV and neutrino mass type, Majorana or Dirac, becomes possible, if one can coherently excite more than 1 gram of atoms using two lasers.

hep-ph↗

arXiv2019

Mercury Hydroxide as a Promising Triatomic Molecule to Probe P,T-odd Interactions

In the quest to find a favourable triatomic molecule for detecting electric dipole moment of an electron (eEDM), we identify mercury hydroxide (HgOH) as an extremely attractive candidate from both experimental and theoretical viewpoints. Our calculations show that there is a four-fold enhancement in the effective electric field of HgOH compared to the recently proposed ytterbium hydroxide (YbOH) [Phys. Rev. Lett. 119, 133002 (2017)] for eEDM measurement. Thus, in the (010) bending state associated with the electronic ground state, it could provide better sensitivity than YbOH from a theoretical point of view. We have also investigated the potential energy curve and permanent electric dipole moment of HgOH, which lends support for its experimental feasibility. Moreover, we propose that it is possible to laser cool the HgOH molecule by adopting the same technique as that in the diatomic polar molecule, HgF, as shown in [Phys. Rev. A 99, 032502 (2019)].

physics.atom-ph↗

arXiv2019

Relativistic many body theory of the electric dipole moment of $^{129}$Xe and its implications for probing new physics beyond the Standard Model

We report the results of our theoretical studies of the time-reversal and parity violating electric dipole moment (EDM) of $^{129}$Xe arising from the nuclear Schiff moment (NSM) and the electron-nucleus tensor-pseudotensor (T-PT) interaction based on the self-consistent and the normal relativistic coupled-cluster methods. The important many-body effects are highlighted and their contributions are explicitly presented. The uncertainties in the calculations of the correlation and relativistic effects are determined by estimating the contributions of the triples excitations, and the Breit interaction respectively, which together amount to about 0.7% for the NSM and 0.2% for the T-PT interactions. The results of our present work in combination with improved experimental limits for $^{129}$Xe EDM in the future would tighten the constraints on the hadronic CP violating quantities, and this could provide important insights into new physics beyond the Standard Model of elementary particles.

physics.atom-ph↗

arXiv2019

Enhanced sensitivity of the electron electric dipole moment from YbOH: The role of theory

The prospect of laser cooling of polyatomic molecules has opened a new avenue in the search for the electric dipole moment of the electron (eEDM). An upper bound on the eEDM would probe new physics arising from beyond the Standard Model of elementary particles. In this work, we report the first theoretical results for the effective electric field experienced by the electron in YbOH, and its molecular electric dipole moment, using a relativistic coupled cluster theory. We compare these two properties of YbOH with YbF, which also has a singly unoccupied orbital on the Yb ion. We also present the results of the effective electric field for different bond angles, which sheds light on the sensitivity that can be expected from an eEDM experiment with YbOH.

physics.atom-ph↗

arXiv2018

Merits of Heavy-Heavy Molecules for Electron Electric Dipole Moment Searches

The electric dipole moment of the electron (eEDM) and the Scalar-PseudoScalar (S-PS) interaction are probes of new physics beyond the standard model of elementary particles, but experiments to observe them using atoms and molecules are still in progress. Molecules that have a large effective electric field (Eeff), S-PS coefficient (Ws), and permanent electric dipole moment (PDM) are in principle favorable candidates for such experiments, and hence, it is necessary to analyze these properties. In this work, we calculate Eeff, Ws, and PDM for Ra systems; RaF, RaX (X = Cl, Br, I, and At) and RaY (Y = Cu, Ag, and Au) using the Dirac-Fock and the relativistic coupled-cluster methods. We find that RaX and RaY have larger Eeff and Ws,Ra than RaF. We explain this finding by taking into consideration the large s-p mixing for RaX and RaY, similar to what we had done in our previous work using hydrides and fluorides (A. Sunaga et al., Phys. Rev. A 95, 012502 (2017)). We also discuss the suitability of RaX and RaY molecules for eEDM experiments from the viewpoint of their large PDM and small polarizing electric field (Epol).

physics.atom-ph↗

arXiv2018

Ultracold mercury-alkali molecules for electron electric dipole moment searches

Heavy polar diatomic molecules are the leading candidates in searches for the permanent electric dipole moment of the electron (eEDM). Next-generation eEDM search experiments ideally require extremely large coherence times, in large ensembles of trapped molecules that have a high sensitivity to the eEDM. We consider a family of molecules, mercury-alkali diatomics, that can be feasibly produced from ultracold atoms. We present calculations of the effective electric fields experienced by the electron in these molecules. The combination of reasonably large effective electric fields, and a straightforward path to obtaining trapped ultracold samples, lead us to identify these molecules as favorable candidates for eEDM search experiments.

physics.atom-ph↗

arXiv2018

Analysis of Enhancement factors of Parity and Time Reversal Violating Effects for Monofluorides

Heavy polar diatomic molecules are currently one of the leading candidates for probing physics beyond the Standard Model via studies of time-reversal (T) and parity (P) violations. In this work, we analyze the effective electric field (Eeff) that is required for determining the electron electric dipole moment (eEDM), and the scalar-pseudoscalar (S-PS) interaction constant (Ws), in group 12 and group 2 systems. We use a relativistic coupled cluster method for our calculations, and find that group 12 monofluorides have large Eeff and Ws (for example, the values of Eeff and Ws of CnF, the heaviest group 12 fluoride, are 662 GV/cm and 3360 kHz, respectively). The reason for this is the contraction of the valence s and p orbitals due to the weak screening effect of the outermost core's d electron. The calculations of Eeff and Ws show that their ratio, (Ws/Eeff), increases with Z. Based on these results, as well as experimental suitability, we propose SrF and CdF as new candidate molecules for experiment.

physics.atom-ph↗

arXiv2018

Studies of the Electric Dipole Polarizability of $^{129}$Xe using the Relativistic Coupled Cluster and the Normal Coupled Cluster Methods

$^{129}$Xe is an important candidate for the searches of electric dipole moments due to violations of time-reversal and parity violations in diamagnetic atoms. In view of the similarities between the electric dipole moment and the polarizability from the point of view of many-body theory, we have performed rigorous calculations of the ground state polarizability of $^{129}$Xe using a self consistent relativistic coupled-cluster method and the relativistic normal coupled-cluster method. The discrepancy between the results from these two methods is two percent, but each of them differs from the accurate measurement of the polarizability of the ground state of $^{129}$Xe by one percent. Our results clearly suggest that the two theoretical methods, we have employed in this work, can be applied in the future to capture electron correlation effects in the electric dipole moment of $^{129}$Xe to a high degree of accuracy.

physics.atom-ph↗

arXiv2018

Relativistic Normal Coupled-Cluster Theory for Accurate Determination of Electric Dipole Moments of Atoms: First application to $^{199}$Hg atom

Recent relativistic coupled-cluster (RCC) calculations of electric dipole moments (EDMs) of diamagnetic atoms due to parity and time-reversal violating (P,T-odd) interactions, that are essential ingredients for probing new physics beyond the standard model of particle interactions, differ substantially from the previous theoretical results. It is therefore necessary to perform an independent test of the validity of these results. In view of this, the normal coupled-cluster (NCC) method has been extended to the relativistic regime to calculate the EDMs of atoms by simultaneously incorporating the electrostatic and P,T-odd interactions in order to overcome the shortcomings of the ordinary RCC method. This new relativistic method has been applied to $^{199}$Hg, which currently has a lower EDM limit than that of any other system. The results of our relativistic NCC and self-consistent RCC calculations of the EDM of this atom are found to be close. The discrepancies between these two results on the one hand and those of previous calculations on the other are elucidated. Furthermore, the electric dipole polarizability of this atom, which has computational similarities with the EDM, is evaluated and it is in very good agreement with its measured value.

physics.atom-ph↗

arXiv2017

Relativistic coupled-cluster analysis of parity nonconserving amplitudes and related properties of the $6s ~ ^2S_{1/2} - 5d ~ ^2D_{3/2;5/2}$ transitions in $^{133}$Cs

We present the results of our calculations of the parity nonconserving electric dipole amplitudes ($E1_{PNC}$) for the $6s ~ ^2S_{1/2} - 5d ~ ^2D_{3/2;5/2}$ transitions of $^{133}$Cs employing a relativistic coupled-cluster (RCC) method. $E1_{PNC}$ values for the nuclear spin independent (NSI) and nuclear spin dependent (NSD) parity non-conservation (PNC) effects for different hyperfine levels of the $6s ~ ^2S_{1/2} - 5d ~ ^2D_{3/2}$ transition and only due to the NSD PNC interaction Hamiltonian for all possible hyperfine levels of the $6s ~ ^2S_{1/2} - 5d ~ ^2D_{5/2}$ transition are given. We have also performed calculations of several properties that are relevant for assessing the reliability of the calculations of the amplitudes of the above mentioned transitions. We highlight the importance of correlation effects by giving the results of both the Dirac-Fock (DF) and RCC contributions. Approximate contributions to these properties from the Breit and quantum electrodynamics (QED) interactions have also been evaluated. Plausible experimental schemes to measure these transition amplitudes by light shift techniques and interference involving induced Stark shifts are outlined.

physics.atom-ph↗

arXiv2017

The role of relativistic many-body theory in probing new physics beyond the standard model via the electric dipole moments of diamagnetic atoms

The observation of electric dipole moments (EDMs) in atomic systems due to parity and time-reversal violating (P,T-odd) interactions can probe new physics beyond the standard model and also provide insights into the matter-antimatter asymmetry in the Universe. The EDMs of open-shell atomic systems are sensitive to the electron EDM and the P,T-odd scalar-pseudoscalar (S-PS) semi-leptonic interaction, but the dominant contributions to the EDMs of diamagnetic atoms come from the hadronic and tensor-pseudotensor (T-PT) semi-leptonic interactions. Several diamagnetic atoms like $^{129}$Xe, $^{171}$Yb, $^{199}$Hg, $^{223}$Rn, and $^{225}$Ra are candidates for the experimental search for the possible existence of EDMs, and among these $^{199}$Hg has yielded the lowest limit till date. The T or CP violating coupling constants of the aforementioned interactions can be extracted from these measurements by combining with atomic and nuclear calculations. In this work, we report the calculations of the EDMs of the above atoms by including both the electromagnetic and P,T-odd violating interactions simultaneously. These calculations are performed by employing relativistic many-body methods based on the random phase approximation (RPA) and the singles and doubles coupled-cluster (CCSD) method starting with the Dirac-Hartree-Fock (DHF) wave function in both cases. The differences in the results from both the methods shed light on the importance of the non-core-polarization electron correlation effects that are accounted for by the CCSD method. We also determine electric dipole polarizabilities of these atoms, which have computational similarities with EDMs and compare them with the available experimental and other theoretical results to assess the accuracy of our calculations.

physics.atom-ph↗

arXiv2017

Theoretical analysis of effective electric fields in mercury monohalides

Mercury monohalides are promising candidates for electron electric dipole moment searches. This is due to their extremely large values of effective electric fields, besides other attractive experimental features. We have elucidated the theoretical reasons of our previous work. We have also presented a detailed analysis of our calculations, by including the most important of the correlation effects' contributions. We have also analyzed the major contributions to the effective electric field, at the Dirac- Fock level, and identified those atomic orbitals' mixings that contribute significantly to it.

physics.atom-ph↗