Nondegenerate Perturbation Theory Research Articles

Electric dipole polarizability of low-lying excited states in atomic nuclei

New equations for the electric dipole polarizability α E1 of low-lying excited states in atomic nuclei—and the related (−2) moment of the total photo-absorption cross section, σ −2—are inferred in terms of electric dipole and quadrupole matrix elements. These equations are valid for arbitrary angular momenta of the initial/ground and final/excited states and have been exploited in fully converged 1ℏ ω shell-model (SM) calculations of selected p- and sd-shell nuclei that consider configuration mixing; advancing previous knowledge from 17O to 36Ar, where thousands of electric dipole matrix elements are computed from isovector excitations which include the giant dipole resonance (GDR) region. Our results are in reasonable agreement with previous SM calculations and follow—except for 6,7Li and 17,18O—Migdal’s global trend provided by the combination of the hydrodynamic model and second-order non-degenerate perturbation theory. Discrepancies in 6,7Li and 17O arise as a result of the presence of α-cluster configurations in odd-mass nuclei, whereas the disagreement in 18O comes from the mixing of intruder states, which is lacking in the SM interactions. More advanced ab initio calculations of the dipole polarizability for low-lying excited states covering all the isovector states within the GDR region are missing and could be very valuable to benchmark the results presented here and shed further light on how atomic nuclei polarize away from the ground state

ABLRI: A program for calculating the long-range interaction energy between two monomers in their non-degenerate states.

An accurate description of the long-range (LR) interaction is essential for understanding the collision between cold or ultracold molecules. However, to our best knowledge, there lacks a general approach to construct the intermolecular potential energy surface (IPES) between two arbitrary molecules and/or atoms in the LR region. In this work, we derived analytical expressions of the LR interaction energy, using the multipole expansion of the electrostatic interaction Hamiltonian and the non-degenerate perturbation theory. To make these formulae practical, we also derived the independent Cartesian components of the electrostatic properties, including the multipole moments and polarizabilities, of the monomer for a given symmetry using the properties of these components and the group-theoretical methods. Based on these newly derived formulae, we developed a FORTRAN program, namely ABLRI, which is capable of calculating the interaction energy between two arbitrary monomers both in their non-degenerate electronic ground states at large separations. To test the reliability of this newly developed program, we constructed IPESs for the electronic ground state of H2O-H2 and O2-H systems in the LR region. The interaction energy computed by our program agreed well with the abinitio calculation, which shows the validity of this program.

A revisit on the hydrogen atom induced by a uniform static electric field

In this paper, we revisit the Stark effect of the hydrogen atom induced by a uniform static electric field. In particular, a general formula for the integral of associated Laguerre polynomials was derived by applying the method for Hermite polynomials of degree n proposed in the work (Anh-Tai T.D. et al., 2021 AIP Advances 11 085310). The quadratic Stark effect is obtained by applying this formula and the time-independent non-degenerate perturbation theory to hydrogen. Using the Siegert state method, numerical calculations are performed and serve as data for benchmarking. The comparisons are then illustrated for the ground and some highly excited states to provide an insightful look at the applicable limit and precision of the quadratic Stark effect formula for other atoms with comparable properties.

Waves in the Earth’s core. III. A perturbative approach to quasi-free-decay modes

We consider the canonical problem of magnetic field decay in an electrically conducting fluid ball. The problem is closely allied to the problem of the decay modes of a rigid ball, and the spatial form of the eigenmodes survives largely intact. The decaying but oscillatory behaviour of the new fluid eigenmodes first discovered by Schmitt a decade ago (and named quasi-free-decay (QFD) modes) is deduced by application of perturbation methods to the case of rapid rotation and a static applied background magnetic field that is uniform and axial. Some, but not all, of the rigid-case poloidal eigenmodes share decay rates with other toroidal modes, necessitating the use of both degenerate and non-degenerate perturbation theory within this paper. The perturbation theory is developed in terms of the Elsasser number Λ (measuring the competition between Coriolis and Lorentz forces), and the analytic results are in striking accord with numerical calculations even when Λ is of O ( 1 ) . We find linear scaling of the QFD eigenfrequency with Λ and small changes in the decay rate that scale with Λ 2 . Although the modes are overdamped (quality factor Q < 1 ), they are not strongly overdamped when the applied field is strong Λ ∼ 1 .

Vibrational resonance analysis of linear molecules using resummation of divergent Rayleigh–Schrödinger perturbation theory series

The large order Rayleigh–Schrödinger perturbation theory (RSPT) was applied for calculating vibrational states of linear molecules. Two molecules (CO2 and C2H2) were used as test cases with using of isomorphic Watson Hamiltonian and quartic force fields. For CO2 the Sayvetz condition can remove all degeneracies for purely vibrational states and the non-degenerate perturbation theory can be applied. However, an existence of two degenerate modes in C2H2 requires using the upgraded degenerate version of RSPT that was employed in this context for the first time. The dominating divergent behavior of such series requires the resummation technique that mimics the multivalued nature of the underlying solutions, and the applied quartic Padé–Hermite approximants (QPHA) provided full solution of the problem. Moreover, some mathematical properties of QPHA proved to be an efficient tool for studying resonance effects through the Katz theorem that controls the singular points of the eigenvalues on the complex plane. In the case of C2H2, not only all earlier observed classical resonances were confirmed and quantified, but also subtle interpolyad resonances (K2/55,K3/4555), proposed recently by Herman (2011) were described as well. Following the analysis, we found several novel resonances, of which we proposed one independent interpolyad resonance K2/4444. The complete analysis of such critical points provided the full resonance picture of all studied molecules.

A wave function correction-based approach to the identification of resonances for vibrational perturbation theory.

An approach for identifying resonances in vibrational perturbation theory calculations is introduced. This approach makes use of the corrections to the wave functions that are obtained from non-degenerate perturbation theory calculations to identify spaces of states that must be treated with degenerate perturbation theory. Pairs of states are considered to be in resonance if the magnitude of expansion coefficients in the corrections to the wave functions in the non-degenerate perturbation theory calculation is greater than a specified threshold, χmax. This approach is applied to calculations of the vibrational spectra of CH4, H2CO, HNO3, and cc-HOONO. The question of how the identified resonances depend on the value of χmax and how the choice of the resonance spaces affects the calculated vibrational spectrum is further explored for H2CO. The approach is also compared to the Martin test [J. M. L. Martin et al., J. Chem. Phys. 103, 2589-2602 (1995)] for calculations of the vibrational spectra of H2CO and cc-HOONO.

The perturbation theory of matrix mechanics based on its canonical transformations

We elucidate that the canonical transformations of matrix mechanics are just the transformations of different representations of the standard quantum mechanics, reproduce the non-degenerate, degenerate and time-dependent perturbation theory in three men’s paper, we solve the mystery of time-dependent perturbation theory of matrix mechanics. The Kramers’ dispersion formula from time-dependent perturbation theory of matrix mechanics is also derived from that of wave mechanics.

Dephasing of Majorana qubits due to quasistatic disorder

Quantum bits based on Majorana zero modes are expected to be robust against certain noise types, and hence provide a quantum computing platform that is superior to conventional qubits. This robustness is not complete though: imperfections can still lead to qubit decoherence and hence to information loss. In this work, we theoretically study Majorana-qubit dephasing in a minimal model: in a Kitaev chain with quasistatic disorder. Our approach, based on numerics as well as first-order non-degenerate perturbation theory, provides a conceptually simple physical picture and predicts Gaussian dephasing. We show that, as system parameters are varied, the dephasing rate due to disorder oscillates out-of-phase with respect to the oscillating Majorana splitting of the clean system. In our model, first-order dephasing sweet spots are absent if disorder is uncorrelated. We describe the crossover between uncorrelated and highly correlated disorder, and show that dephasing measurements can be used to characterize the disorder correlation length. We expect that our results will be utilized for the design and interpretation of future Majorana-qubit experiments.

Analytical study of the sth-order perturbative corrections to the solution to a one-dimensional harmonic oscillator perturbed by a spatially power-law potential V per(x) = λx α

In this work, we present a rigorous mathematical scheme for the derivation of the sth-order perturbative corrections to the solution to a one-dimensional harmonic oscillator perturbed by the potential Vper(x) = λxα, where α is a positive integer, using the non-degenerate time-independent perturbation theory. To do so, we derive a generalized formula for the integral I=∫−∞+∞xα⁡exp(−x2)Hn(x)Hm(x)dx, where Hn(x) denotes the Hermite polynomial of degree n, using the generating function of orthogonal polynomials. Finally, the analytical results with α = 3 and α = 4 are discussed in detail and compared with the numerical calculations obtained by the Lagrange-mesh method.

Theoretical investigation on Stark-induced transition probabilities of hydrogen-like ions

Based on the nondegenerate perturbation theory, the Stark-induced transitions are studied for hydrogen-like isoelectronic sequences (<i>Z</i> = 1–92). The Stark-induced mixing coefficients and transition probabilities between the 2s<sub>1/2</sub>-1s<sub>1/2</sub> levels of hydrogen-like ions are reported. The trend of Stark-induced transition probabilities varying with atomic number <i><i>Z</i></i> between 2s<sub>1/2</sub>-1s<sub>1/2</sub> levels of hydrogen-like ions and the relativistic effect on the Stark-induced mixing coefficients and transition probabilities are discussed. The scaling relations of the nonrelativistic and relativistic Stark-induced transition probabilities with atomic number <i>Z</i> are obtained. The results show that the Stark-induced transition probabilities of hydrogen-like ions decrease monotonically along the isoelectronic sequence with the increase of atomic number <i>Z</i>. In addition, the relativistic effect reduces the Stark-induced transition probabilities of hydrogen-like ions, for example, by about 55% at <i>Z</i> = 92.

One-loop non-planar anomalous dimensions in super Yang-Mills theory

We consider non-planar one-loop anomalous dimensions in maximally supersymmetric Yang-Mills theory and its marginally deformed analogues. Using the basis of Bethe states, we compute matrix elements of the dilatation operator and find compact expressions in terms of off-shell scalar products and hexagon-like functions. We then use non-degenerate quantum-mechanical perturbation theory to compute the leading 1/N2 corrections to operator dimensions and as an example compute the large R-charge limit for two-excitation states through subleading order in the R-charge. Finally, we numerically study the distribution of level spacings for these theories and show that they transition from the Poisson distribution for integrable systems at infinite N to the GOE Wigner-Dyson distribution for quantum chaotic systems at finite N.

Multiple approaches to incorporating scattering states in non-degenerate perturbation theory

The second-order perturbative Stark effect on the ground state of hydrogen is a typical example presented in many standard texts on quantum mechanics. Some texts miss the fact that the scattering states are significant contributors to the perturbative energy correction. The inclusion of scattering states has wider applicability than to just the Stark effect. An explicit calculation involving a finite-square well with a perturbation is used to illustrate the importance of including scattering states into the calculation. The second-order correction to the ground-state energy is obtained in three distinct ways. The first involves altering the problem by imposing additional boundary conditions at large distances to make the positive-energy spectrum discrete. The second makes use of the continuum scattering states directly. The third bypasses the use of scattering states by solving a differential equation for the first-order correction to the wave function.

Non-degenerate fourth order perturbation theory

There exist several forms of perturbation theory in Quantum Mechanics, namely: non-degenerate perturbation theory, degenerate perturbation theory, time-dependent perturbation theory, time-constant perturbation theory and time-harmonic perturbation theory. This paper presents an extension of the perturbation theory for non-degenerate states. It has been observed that most texts and journal papers treat only the first –order and second-order non-degenerate perturbation theory. Therefore, this paper attempts to treat and present the third order and fourth order non-degenerate perturbation theory in quantum mechanics. It can thus be asserted that the higher the order of perturbations of quantum systems that we know, the more successful will be our efforts in suppressing or eliminating them.

On algebraic properties of the sub-block of zero field hyperfine Hamiltonian with penultimate total spin projection for arbitrary hyperfine structure, and field dependence of radical pair recombination probability in the vicinity of zero field.

Basic algebraic arguments demonstrate that the probability of radical pair recombination in low field for an arbitrary pair with Hamiltonian confined to Zeeman and isotropic hyperfine interactions contains two additive contributions linear with applied field with equal, but opposite in sign, proportionality factors. Their weights are determined by the probability of having all nuclear spins along the field in the initial electron-singlet state of the pair, and in the case of equilibrium with respect to nuclear spins, the two contributions completely compensate the field dependences of each other, producing an additive term in the singlet yield with zero derivative. However, if the nuclear set is polarized, a linear skew proportional to polarization appears, introducing anisotropy in the intrinsically spherically symmetric system. The key element in this derivation is guaranteed nondegeneracy of the eigenvalues of the "penultimate" (Mmax - 1) block of the Hamiltonian for a radical with any number of distinct spin-1/2 nuclei in zero field, which leads to guaranteed applicability of the first-order nondegenerate perturbation theory with nonvanishing linear in field admixture of states, persisting all the way into the final expression for singlet yield for a pair with an arbitrary isotropic hyperfine structure. We argue that this behavior of the field dependence of recombination yield is representative of a radical pair of an arbitrarily complex hyperfine structure; this may be a possible mechanism for anisotropic response ("chemical compass") for an isotropic radical pair based system with isotropic-only internal interactions and anisotropy introduced via the initial state of nuclei, while such an approach may complement the usually needed numerical simulations.

Low-degree mixed modes in red giant stars with moderate core magnetic fields

Abstract Observations of pressure-gravity mixed modes, combined with a theoretical framework for understanding mode formation, can yield a wealth of information about deep stellar interiors. In this paper, we seek to develop a formalism for treating the effects of deeply buried core magnetic fields on mixed modes in evolved stars, where the fields are moderate, i.e. not strong enough to disrupt wave propagation, but where they may be too strong for non-degenerate first-order perturbation theory to be applied. The magnetic field is incorporated in a way that avoids having to use this. Inclusion of the Lorentz force term is shown to yield a system of differential equations that allows for the magnetically-affected eigenfunctions to be computed from scratch, rather than following the approach of first-order perturbation theory. For sufficiently weak fields, coupling between different spherical harmonics can be neglected, allowing for reduction to a second-order system of ordinary differential equations akin to the usual oscillation equations that can be solved analogously. We derive expressions for (i) the mixed-mode quantisation condition in the presence of a field and (ii) the frequency shift associated with the magnetic field. In addition, for modes of low degree we uncover an extra offset term in the quantisation condition that is sensitive to properties of the evanescent zone. These expressions may be inverted to extract information about the stellar structure and magnetic field from observational data.

Finite-temperature degenerate perturbation theory for bosons in optical lattices

Bosonic atoms confined in optical lattices can exist in two different phases, Mott-insulator and superfluid, depending on the strength of the system parameters, such as the on-site interaction between particles and the hopping parameter. This work is motivated by the fact that non-degenerate perturbation theory applied to the mean-field approximation of the Bose-Hubbard Hamiltonian at zero and finite temperature fails to give consistent results in the vicinity of the Mott-insulator-superfluid phase transition, e.g., the order parameter calculated via non-degenerate perturbation theory reveals an unphysical behavior between neighboring Mott lobes, which is an explicit consequence of degeneracy problems that artificially arise from such a treatment. Therefore, in order to fix this problem, we propose a finite-temperature degenerate perturbation theory approach based on a projection operator formalism which ends up solving such degeneracy problems in order to obtain physically consistent results for the order parameter near the phase transition.

Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method.

We report an extension of the recently proposed 2nd order dynamic correlation dressed complete active space method [S. Pathak et al., J. Chem. Phys. 147, 234109 (2017)] to incorporate spin-dependent relativistic effects into the Hamiltonian. The result is an effective Hamiltonian that contains the effects of static correlation, dynamic correlation, and relativistic effects on an equal footing. All contributions necessary for the description of magnetic phenomena and electron paramagnetic resonance (EPR) spectroscopy, namely, spin-orbit coupling, magnetic hyperfine coupling, Zeeman interaction, and direct electronic spin-spin coupling, are incorporated. We also suggest a novel analysis of g-matrices and A-matrices based on the singular value decomposition, which can provide not only the magnitude but also the sign of the principal components and allows for a transparent decomposition into different physical contributions. The new method was tested for excitation energies of first-row transition metal ions as well as D-tensors and g-shifts of first-row transition metal complexes using minimal active spaces. It was observed that state-mixing effects are usually small in these cases and that the results are comparable to nondegenerate N-electron valence state perturbation theory (NEVPT2) in conjunction with quasi-degenerate perturbation theory (QDPT). Results on EPR parameters of pseudo-square-planar Cu(ii) complexes show that state-mixing with a ligand-to-metal-charge-transfer configuration greatly improves results compared with NEVPT2/QDPT but also demonstrate that future modifications of the 0th order Hamiltonian or more elaborate electron correlation treatments will be necessary in order to achieve better agreement with the experiment.

Entanglement spectrum of the degenerative ground state of Heisenberg ladders in a time-dependent magnetic field

We investigate the relationship between the entanglement and subsystem Hamiltonians in the perturbative regime of strong coupling between subsystems. One of the two conditions that guarantees the proportionality between these Hamiltonians obtained by using the nondegenerate perturbation theory within the first order is that the unperturbed ground state has a trivial entanglement Hamiltonian. Furthermore, we study the entanglement Hamiltonian of the Heisenberg ladders in a time-dependent magnetic field using the degenerate perturbation theory, where couplings between legs are considered as a perturbation. In this case, when the ground state is twofold degenerate, and the entanglement Hamiltonian is proportional to the Hamiltonian of a chain within first-order perturbation theory, even then also the unperturbed ground state has a nontrivial entanglement spectrum.

Perturbation approach to resonator state solution using the Fourier-Bessel numerical solver

The Fourier-Bessel (FFB) numerical solver is a useful tool for obtaining the steady states of resonator structures that conform to a cylindrical symmetry. Recently the FFB solver has been greatly simplified by reconfiguring the matrix generating expressions using Maxwell's curl expressions rather than the standard wave equations. This presentation provides a numerical framework suitable for the application on non-degenerate perturbation theory within the theoretical structure of the reconfigured FFB computation environment. It is shown that the resonator structure's perturbation contribution can be isolated as a separate matrix which dictates the shift in resonator state properties. Two distinct application examples are provide; the first has the perturbation possess the same rotational symmetry as the original structure and preserves azimuthal mode order families; the second perturbation has a symmetry different than the original structure and promotes a mixing between azimuthal mode order families. The perturbation extension promises to amplify the potential usefulness of the FFB technique when theoretically considering photonic sensors such as whispering-gallery mode, photonic crystal hole infiltration and a host of others in which the measurand undergoes small changes in its optical properties.

Entanglement detection in the mixed-spin Ising–X Y model

In the present work, we initially verify anisotropy effect on the heat capacity of a mixed-three-spin (1/2,1,1/2) system (where spins (1/2,1/2) have XY interaction and spins (1,1/2) have Ising interaction together) at finite temperatures, then, the pairwise entanglement for spins (1/2,1/2), by means of negativity (as a measure of entanglement) as a function of the temperature T, homogeneous magnetic field B, and anisotropy parameter γ is investigated. In addition, we show that one can find magnetic phase transition points for the spins (1/2,1/2) at finite temperatures and understand properly their behavior with respect to the magnetic field and the anisotropy parameter, via the negativity function. An interval of the magnetic field from the negativity diagram of the spins (1/2,1/2) is presented in which quantum phase transition occurs for the tripartite mixed-three-spin system. Finally, some new interesting entanglement witnesses are introduced by using non-degenerate perturbation theory for the mixed-three-spin system.