Lowest-order Perturbation Theory Research Articles

Quantum circuit for high order perturbation theory corrections

Perturbation theory (PT) might be one of the most powerful and fruitful tools for both physicists and chemists, which has led to a wide variety of applications. Over the past decades, advances in quantum computing provide opportunities for alternatives to classical methods. Recently, a general quantum circuit estimating the low order PT corrections has been proposed. In this article, we revisit the quantum circuits for PT calculations, and develop the methods for higher order PT corrections of eigenenergy, especially the 3rd and 4th order corrections. We present the feasible quantum circuit to estimate each term in these PT corrections. There are two the fundamental operations in the proposed circuit. One approximates the perturbation terms, the other approximates the inverse of unperturbed energy difference. The proposed method can be generalized to higher order PT corrections.

Electron vortices generation of photoelectron of H2+ by counter-rotating circularly polarized attosecond pulses

Molecular-frame photoelectron momentum distributions (MF-PMDs) of an H2+ molecule ion in the presence of a pair of counter-rotating circularly polarized attosecond extreme ultraviolet laser pulses is studied by numerically solving the two-dimensional time-dependent Schrödinger equation within the frozen-nuclei approximation. At small time delay, our simulations show that the electron vortex structure is sensitive to the time delay and relative phase between the counter-rotating pulses when they are partially overlapped. By adjusting time delay and relative phase, we have the ability to manipulate the MF-PMDs and the appearance of spiral arms. We further show that the internuclear distance can affect the spiral vortices due to its different transition cross sections in the parallel and perpendicular geometries. The lowest-order perturbation theory is employed to interpret these phenomena qualitatively. It is concluded that the internuclear distance-dependent transition cross sections and the confinement effect in diatomic molecules are responsible for the variation of vortex structures in the MF-PMDs.

A spectral metric for collider geometry

By quantifying the distance between two collider events, one can triangulate a metric space and reframe collider data analysis as computational geometry. One popular geometric approach is to first represent events as an energy flow on an idealized celestial sphere and then define the metric in terms of optimal transport in two dimensions. In this paper, we advocate for representing events in terms of a spectral function that encodes pairwise particle angles and products of particle energies, which enables a metric distance defined in terms of one-dimensional optimal transport. This approach has the advantage of automatically incorporating obvious isometries of the data, like rotations about the colliding beam axis. It also facilitates first-principles calculations, since there are simple closed-form expressions for optimal transport in one dimension. Up to isometries and event sets of measure zero, the spectral representation is unique, so the metric on the space of spectral functions is a metric on the space of events. At lowest order in perturbation theory in electron-positron collisions, our metric is simply the summed squared invariant masses of the two event hemispheres. Going to higher orders, we present predictions for the distribution of metric distances between jets in fixed-order and resummed perturbation theory as well as in parton-shower generators. Finally, we speculate on whether the spectral approach could furnish a useful metric on the space of quantum field theories.

Polarization control of RABBITT in noble gas atoms

The mutual angle formed by the non-collinear polarization axes of two laser pulses is used to control two-photon extreme ultraviolet and infrared ionization of noble gas atoms in the process of reconstruction of attosecond bursts by beating of two-photon transitions (RABBITT). The magnitude and the phase of this beating can be controlled very efficiently by the mutual polarization angle. The mechanism of this control can be understood within the lowest order perturbation theory and the soft photon approximation. We offer a very sensitive test on the polarization control of the angular dependent RABBITT process which validates our numerical simulations. We apply this test to the recent theoretical and experimental results of polarization controlled RABBITT on hydrogen and helium by Boll et al (2023 Phys. Rev. A 107 043113) and heavier noble gases by Jiang et al (2022 Nat. Commun. 13 5072).

MP-CITDSE: A set of ab-initio programs for the simulation of hydrogenic and helium-like atom-laser interactions

MP-CITDSE is a package of programs which solves the time-dependent Schrödinger equation for hydrogenic and helium-like atomic systems interacting with an ultra-short laser pulse (of attosecond or femtosecond duration). The output of the computations – with some minimal processing – may be used to calculate excited populations, single and double ionisation yields, kinetic, angular and radial electron distributions, and harmonic yields. For the Helium atom, a full account of the inter-electronic correlation effects is included via a configuration interaction approach; for the time propagation of the wavefunction a spectral basis expansion on the eigenstates of the field-free Hamiltonian is used; for this reason post-processing of the expansion coefficients just after the pulse lead to simple formulas for quantities of experimental interest. Program summaryProgram Title: MP-CITDSECPC Library link to program files:https://doi.org/10.17632/gv4zxmfdx3.1Developer's repository link:https://github.com/aforembs/MP-CITDSELicensing provisions: GPLv3Programming language: C++Nature of problem: The ultra-fast high-intensity laser pulses of modern experimental sources require an ab-initio theoretical treatment, as the characteristics of such pulses are generally incompatible with the established Lowest-order Perturbation Theory (LOPT) approximation. Such a treatment can be quite cumbersome to not only implement, but also describe in a clear, intuitive manner. Its inherent complexity ensures that even in its simplest form, an ab-initio TDSE solver can easily consist of several thousand lines of code. As with any project of such scope a significant amount of effort is required to keep the code up to date, running on several platforms, compilers and operating systems. As such, while the numerical problem tackled by MP-CITDSE is that of the simulation of hydrogenic and helium-like atom-laser interactions on a single node computer/workstation; its main challenges are longevity and expandability. By doing away with unnecessary abstractions within the code, using a modern standard of a widely used and performant language (C++ 17) and hosting the source code on a publicly available GitHub repository we hope that the programs provided herein prove themselves useful to many current and future AMO Physicists.Solution method: The atomic systems are considered confined in a spherical box of finite size. In the one-electron case (hydrogen) the eigenstates are calculated in a spherical coordinate system by the direct diagonalisation of the field-free Hamiltonian matrix representation on a B-splines piecewise polynomial basis expansion of the radial part of the eigenfunctions; for the two-electron case (helium) the numerically calculated one-electron eigenstates are angularly coupled to form a zero-order (uncorrelated) two-electron numerical basis; then the latter basis is further coupled via a configuration-interaction approach to eventually calculate the helium's two-electron eigenstates.Following these steps, for both systems (hydrogen and helium) the computation proceeds by expanding the time-dependent wavefunction on the corresponding field-free eigenstate basis; thus, we end up to a system of first-order ordinary differential equations (ODEs) in time for the expansion (time-dependent) coefficients; the dynamical parameters for the ODEs time propagation, namely the eigenenergies and dipole matrix elements are calculated only once prior to the ODEs propagation [2]. The structure of the propagating matrix is block tridiagonal.Additional comments including restrictions and unusual features: This paper serves as the definitive reference for the MP-CITDSE code. In this version we solve the ODEs using a Runge-Kutta-Felnberg (RKF) algorithm. Also we have restricted the code to treat hydrogen and helium but with very little effort (non-relativistic) hydrogenic and helium-like atomic systems can also be simulated. The programs are supplied with two methods of compilation, via make and cmake to ensure greater portability.

Many-body nonequilibrium effects in all-electric electron spin resonance

Motivated by recent developments in measurements of electron spin resonances of individual atoms and molecules with a scanning tunneling microscope (ESR-STM), we study electron transport through an impurity under periodic driving as a function of the transport parameters in a model junction. The model consists of a single-orbital quantum impurity connected to two electrodes via time-dependent hopping terms. The hopping terms are treated at the lowest order in perturbation theory to recover a Lindblad-like quantum master equation with electron transport. As in the experiment, the ESR-STM signal is given by the variation of the long-time DC current with the driving frequency. The density-matrix coherences play an important role in the evaluation of the ESR-STM signal. Electron correlation is included in our impurity mode. The charging energy $U$ has significant influence on the spin dynamics depending on the sign and magnitude of the applied DC bias. Our model allows direct insight into the origin of the ESR signal from the many-body dynamics of the impurity.

Two-phonon scattering in nonpolar semiconductors: A first-principles study of warm electron transport in Si

The ab-initio theory of charge transport in semiconductors typically employs the lowest-order perturbation theory in which electrons interact with one phonon (1ph). This theory is accepted to be adequate to explain the low-field mobility of non-polar semiconductors but has not been tested extensively beyond the low-field regime. Here, we report first-principles calculations of the electric field-dependence of the electron mobility of Si as described by the warm electron coefficient, $\beta$. Although the 1ph theory overestimates the low-field mobility by only around 20%, it overestimates $\beta$ by over a factor of two over a range of temperatures and crystallographic axes. We show that the discrepancy in $\beta$ is reconciled by inclusion of on-shell iterated 2-phonon (2ph) scattering processes, indicating that scattering from higher-order electron-phonon interactions is non-negligible even in non-polar semiconductors. Further, a ~20% underestimate of the low-field mobility with 2ph scattering suggests that non-trivial cancellations may occur in the perturbative expansion of the electron-phonon interaction.

Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals.

Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of photophysical and photochemical processes. Since most systems of chemical interest are rather complex, theoretical support is indispensable for the extraction of the intrinsic system dynamics from the detected spectroscopic responses. There exist two alternative theoretical formalisms for the calculation of spectroscopic signals, the nonlinear response-function (NRF) approach and the spectroscopic equation-of-motion (EOM) approach. In the NRF formalism, the system-field interaction is assumed to be sufficiently weak and is treated in lowest-order perturbation theory for each laser pulse interacting with the sample. The conceptual alternative to the NRF method is the extraction of the spectroscopic signals from the solutions of quantum mechanical, semiclassical, or quasiclassical EOMs which govern the time evolution of the material system interacting with the radiation field of the laser pulses. The NRF formalism and its applications to a broad range of material systems and spectroscopic signals have been comprehensively reviewed in the literature. This article provides a detailed review of the suite of EOM methods, including applications to 4-wave-mixing and N-wave-mixing signals detected with weak or strong fields. Under certain circumstances, the spectroscopic EOM methods may be more efficient than the NRF method for the computation of various nonlinear spectroscopic signals.

Critical localization with van der Waals interactions

I discuss the quantum dynamics of strongly disordered quantum systems with critically long range interactions, decaying as $1/r^{2d}$ in $d$ spatial dimensions. I argue that, contrary to expectations, localization in such systems is stable at low orders in perturbation theory, giving rise to an unusual `critically many body localized regime.' I discuss the phenomenology of this critical MBL regime, which includes distinctive signatures in entanglement, charge statistics, noise, and transport. Experimentally, such a critically localized regime can be realized in three dimensional systems with Van der Waals interactions, such as Rydberg atoms, and in one dimensional systems with $1/r^2$ interactions, such as trapped ions. I estimate timescales on which high order perturbative and non-perturbative (avalanche) phenomena may destabilize this critically MBL regime, and conclude that the avalanche sets the limiting timescale, in the limit of strong disorder / weak interactions.

High-temperature limit of Breit–Wheeler pair production in a black-body field

This paper presents an analytic expression for the high-temperature limit of Breit–Wheeler pair production in a black-body field to lowest order in perturbation theory, of interest in early-universe cosmology. The limit is found to be a good approximation for temperatures above about three times the electron rest energy. It is also found that coupling to low-energy processes remains important at arbitrarily high temperatures, due to the exchange of a low-energy virtual fermion near the mass shell. This appears mathematically in the rate as a logarithmic factor of the photon temperature divided by the electron rest mass.

High temperature non-harmonic evaluation and bonding in CaO

Previous theoretical and experimental investigations on high temperature anharmonic quantities such as thermal expansion, thermal Grüneisen parameter, phonon softening, and various caloric properties for calcium oxide show a large scatter. They were limited to temperatures well below the melting point. However, these rigorous studies are illustrative and suggest that the amount of anharmonicity in an interaction potential depends on the choice of exchange-correlation (XC) functionals and pseudopotentials. One thus requires to understand a counter mechanism to compensate for the extravagant quasiharmonic thermal properties. In the present study, we employ PAW (Projector Augmented Wave) pseudopotentials within the density functional theory (DFT) using two XC-functionals: the local density approximation (LDA) and generalized gradient approximation (GGA). We test their role and accuracy for evaluating the non-harmonic properties of CaO at finite temperatures. We use the lowest-order thermodynamic perturbation theory by treating CaO as a weak-anharmonic oscillator for supplementing the anharmonic phonon contribution to DFT-based quasiharmonic lattice dynamical properties up to 3000 K. A systematic study of anharmonic properties at high-T reveals the importance of anharmonic interaction, where the effect of LDA and GGA on the non-quadratic part of the interaction potential is also determined. T-dependent contribution to various physical properties shows the presence of strong anharmonicity in the interaction potential for the PAW+GGA scheme. It offers a much stiffer effective spring constant and contributes large vibrational energy. To stabilize such a system at finite temperatures requires a significant positive anharmonic contribution. Instead, the PAW pseudopotential at the LDA level gives reasonable thermodynamic properties even within the quasiharmonic approximation (QHA); the role of anharmonicity is modest at the highest temperature. As a major outcome of the study, we could identify the contribution from the interaction potential referenced to the used XC-functionals in determining the degree and nature of anharmonicity operative at finite temperatures. The corollary is assessed and confirmed by accurately evaluating several thermophysical properties up to the melting temperature, including the anharmonicity. Furthermore, we investigate the bonding scenario in expanded CaO by examining the electron band structure. We find that the interaction between the ions is ionic, but the cations strongly influence the interactions. As a result, the charges are more locally deformed at the metal-ions site, and the infiltration of charge in the ionic sphere of Ca+2 from O−2 is more. This fact is manifested as a profound sensitivity of the Ca 3d-band, particularly at the Γ-point. For expansion, the electron-cloud deformation reduces, and one expects more isotropic electron distribution. Thus, the PAW+LDA-based QHA gives a reasonable description for high-T assessment for CaO, but an anharmonic contribution is necessary for an accurate evaluation of thermal properties.

A simple theory for interfacial properties of dilute solutions.

Recent studies suggest that cosolute mixtures may exert significant non-additive effects upon protein stability. The corresponding liquid-vapor interfaces may provide useful insight into these non-additive effects. Accordingly, in this work, we relate the interfacial properties of dilute multicomponent solutions to the interactions between solutes. We first derive a simple model for the surface excess of solutes in terms of thermodynamic observables. We then develop a lattice-based statistical mechanical perturbation theory to derive these observables from microscopic interactions. Rather than adopting a random mixing approximation, this dilute solution theory (DST) exactly treats solute-solute interactions to lowest order in perturbation theory. Although it cannot treat concentrated solutions, Monte Carlo (MC) simulations demonstrate that DST describes the interactions in dilute solutions with much greater accuracy than regular solution theory. Importantly, DST emphasizes a fundamental distinction between the "intrinsic" and "effective" preferences of solutes for interfaces. DST predicts that three classes of solutes can be distinguished by their intrinsic preference for interfaces. While the surface preference of strong depletants is relatively insensitive to interactions, the surface preference of strong surfactants can be modulated by interactions at the interface. Moreover, DST predicts that the surface preference of weak depletants and weak surfactants can be qualitatively inverted by interactions in the bulk. We also demonstrate that DST can be extended to treat surface polarization effects and to model experimental data. MC simulations validate the accuracy of DST predictions for lattice systems that correspond to molar concentrations.

String integrability of the ABJM defect

ABJM theory in the presence of a half-BPS domain wall is dual to the D2-D4 probe brane system with nonzero worldvolume flux. The ABJM domain wall was recently shown to be integrable to lowest order in perturbation theory and bond dimension. In the present paper we show that the string theory dual of this system is integrable, namely that the string boundary conditions on the probe D4-brane preserve the integrability of the Green-Schwarz sigma model. Our result suggests that the ABJM domain wall is integrable to all loop orders and for any value of the bond dimension.

Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered ${\mathrm{Mg}}_{2}{\mathrm{Si}}_{1\ensuremath{-}x}{\mathrm{Sn}}_{x}$. We use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.

Propagators in the correlated worldline theory of quantum gravity

Starting from a formulation of Correlated Worldline (CWL) theory in terms of functional integrals over paths, we define propagators for particles and matter fields in this theory. We show that the most natural formulation of CWL theory involves a rescaling of the generating functional for the theory; correlation functions then simplify, and all loops containing gravitons disappear from perturbative expansions. The spacetime metric obeys the Einstein equation, sourced by all of the interacting CWL paths. The matter paths are correlated by gravitation, thereby violating quantum mechanics for large masses. We derive exact results for the generating functional and the matter propagator, and for linearized weak field theory. For the example of a two-path experiment, we derive the CWL matter propagator, and show how the results compare with conventional quantum theory and with semiclassical gravity. We also exhibit the structure of low-order perturbation theory for the CWL matter propagator.

Generalized master equation for charge transport in a molecular junction: Exact memory kernels and their high order expansion.

We derive a set of generalized master equations (GMEs) to study charge transport dynamics in molecular junctions using the Nakajima-Zwanzig-Mori projection operator approach. In the new GME, time derivatives of population on each quantum state of the molecule, as well as the tunneling current, are calculated as the convolution of time non-local memory kernels with populations on all system states. The non-Markovian memory kernels are obtained by combining the hierarchical equations of motion (HEOM) method and a previous derived Dyson relation for the exact kernel. A perturbative expansion of these memory kernels is then calculated using the extended HEOM developed in our previous work [M. Xu et al., J. Chem. Phys. 146, 064102 (2017)]. By using the resonant level model and the Anderson impurity model, we study properties of the exact memory kernels and analyze convergence properties of their perturbative expansions with respect to the system-bath coupling strength and the electron-electron repulsive energy. It is found that exact memory kernels calculated from HEOM exhibit short memory times and decay faster than the population and current dynamics. The high order perturbation expansion of the memory kernels can give converged results in certain parameter regimes. The Padé and Landau-Zener resummation schemes are also found to give improved results over low order perturbation theory.

Interplay of dark states and superconducting correlations in charge transport through quantum dot trimers

Electronic transport through a hybrid triple quantum dot system is theoretically studied by means of the real-time diagrammatic technique in the lowest order of perturbation theory. The central part of the system is arranged in a triangular geometry, with two quantum dots weakly coupled to metallic electrodes, while the third dot is proximitized by an s-wave superconductor. The focus is put on the transport regimes, where one- and two-electron dark states are formed due to the destructive interference of the electronic wavefunctions. This effect greatly influences the properties of the system, leading to the coherent population trapping and consequently to current blockade, negative differential conductance and enhanced shot-noise. It is shown that the presence of the superconducting pairing correlations in the system can lift the dark state blockade and reduce the shot-noise. Moreover, the current oscillations due to the magnetic flux enclosed by the triangular structure and the effect of superconducting correlations are considered. When the dark state has eigenenergy near the chemical potential of superconducting electrode, the amplitude of oscillations is strongly reduced while the current blockade is lifted. However, when the eigenenergy of the dark state is shifted away from the chemical potential of superconducting lead, the current oscillations remain unaffected.

Nanotube heat conductors under tensile strain: Reducing the three-phonon scattering strength of acoustic phonons

Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an atomistic model of a carbon nanotube, we investigate numerically and analytically the spectrum of three-phonon scattering channels in which at least one phonon is of low energy. Our calculations show that acoustic longitudinal (LA), flexural (FA), and twisting (TW) modes in nanotubes exhibit a distinct dissipative behavior in the long-wavelength limit, $|k|\ensuremath{\rightarrow}0$, which manifests itself in scattering rates that scale as ${\mathrm{\ensuremath{\Gamma}}}_{\mathrm{LA}}\ensuremath{\sim}{|k|}^{\ensuremath{-}1/2}, {\mathrm{\ensuremath{\Gamma}}}_{\mathrm{FA}}\ensuremath{\sim}{k}^{0}$, and ${\mathrm{\ensuremath{\Gamma}}}_{\mathrm{TW}}\ensuremath{\sim}{|k|}^{1/2}$. These scaling relations are a consequence of the harmonic lattice approximation and critically depend on the condition that tubes are free of mechanical strain. In this regard, we show that small amounts of tensile lattice strain $\ensuremath{\epsilon}$ reduce the strength of anharmonic scattering, resulting in strain-modulated rates that, in the long-wavelength limit, obey $\mathrm{\ensuremath{\Gamma}}\ensuremath{\sim}{\ensuremath{\epsilon}}^{r}{|k|}^{s}$ with $r\ensuremath{\le}0$ and $s\ensuremath{\ge}1$, irrespectively of acoustic mode polarization. Under the single-mode relaxation time approximation of the linearized Peierls-Boltzmann equation (PBE), the long-tube limit of lattice thermal conductivity in stress-free and stretched tube configurations can be unambiguously characterized. Going beyond relaxation time approximations, analytical results obtained in the present study may help to benchmark numerical routines which aim at deriving the thermal conductivity of nanotubes from an exact solution of the PBE.

Elastic electron-proton scattering in the presence of a circularly polarized laser field

Owing to recent advances in laser technology, it has become important to investigate fundamental laser-assisted processes in very powerful laser fields. In the present work and within the framework of laser-assisted quantum electrodynamics, electron-proton scattering was considered in the presence of a strong electromagnetic field of circular polarization. First, we present a study of the process where we only take into account the relativistic dressing of the electron without the proton. Then, in order to explore the effect of the proton dressing, we fully consider the relativistic dressing of the electron and the proton together and describe them by using Dirac–Volkov functions. The analytical expression for the differential cross section (DCS) in both cases is derived at lowest-order of perturbation theory. As a result, the DCS is notably reduced by the laser field. It is found that the effect of proton dressing begins to appear at laser field strengths greater than or equal to 1010 V cm−1 and it therefore must be taken into account. The influence of the laser field strength and frequency on the DCS is reported. A comparison with the Mott scattering and the laser-free results is also included.

Soft photon radiation and entanglement

We study the entanglement between soft and hard particles produced in generic scattering processes in QED. The reduced density matrix for the hard particles, obtained via tracing over the entire spectrum of soft photons, is shown to have a large eigenvalue, which governs the behavior of the Renyi entropies and of the non-analytic part of the entanglement entropy at low orders in perturbation theory. The leading perturbative entanglement entropy is logarithmically IR divergent. The coefficient of the IR divergence exhibits certain universality properties, irrespectively of the dressing of the asymptotic charged particles and the detailed properties of the initial state. In a certain kinematical limit, the coefficient is proportional to the cusp anomalous dimension in QED. For Fock basis computations associated with two-electron scattering, we derive an exact expression for the large eigenvalue of the density matrix in terms of hard scattering amplitudes, which is valid at any finite order in perturbation theory. As a result, the IR logarithmic divergences appearing in the expressions for the Renyi and entanglement entropies persist at any finite order of the perturbative expansion. To all orders, however, the IR logarithmic divergences exponentiate, rendering the large eigenvalue of the density matrix IR finite. The all-orders Renyi entropies (per unit time, per particle flux), which are shown to be proportional to the total inclusive cross-section in the initial state, are also free of IR divergences. The entanglement entropy, on the other hand, retains non-analytic, logarithmic behavior with respect to the size of the box (which provides the IR cutoff) even to all orders in perturbation theory.