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At least 703 records · Page 39

Retrieval of full angular- and energy-dependent complex transition dipoles in the molecular frame from laser-induced high-order harmonic signals with aligned molecules

High-order harmonic signals generated in molecules are the consequence of coherent summation of complex laser-induced transition dipoles $\textit{d}(θ, ω)$ with each fixed-in-space molecule; here $\theta$ is the angle of the molecular axis with respect to the laser polarization axis and $\omega$ is the harmonic energy. In the so-called rotational coherent spectroscopy, it is proposed to extract the fixed-in-space $\textit{d}(θ, ω)$ in the molecular frame by measuring harmonics generated by a probing laser from the rotational molecular wave packets that have been prepared by a prior pump laser. By varying the time delay between the two lasers, methods have been utilized to extract the $\theta$ dependence of both the amplitude and phase of each individual harmonic, but the relative phase between harmonics cannot be retrieved. Here we report that this limitation can be removed. It requires the additional measurement of harmonic spectra versus the pump-probe angles at one fixed time delay. The two-dimensional input harmonic data (time-delay and pump-probe angle) are then used to retrieve the full complex transition dipole $\textit{d}(θ, ω)$ using a retrieval method based on machine learning algorithms. Finally, we demonstrate this method on N 2 and CO 2 molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

Gravitational vortex mass in a superfluid

Here, we consider superfluid hydrodynamics of two-dimensional Bose-Einstein condensates. Interpreting the curvature of the macroscopic condensate wave function as an effective gravity in such a superfluid universe, we argue for a superfluid equivalence principle: that the gravitational mass of a quantized vortex should be equal to the inertial vortex mass. In this model, gravity and electromagnetism have the same origin and are emergent properties of the superfluid universe, which itself emerges from the underlying collective structure of more elementary particles, such as atoms. The Bose-Einstein condensate is identified as the elusive dark matter of the superfluid universe with vortices and phonons, respectively, corresponding to massive charged particles and massless photons. Implications of this cosmological picture of superfluids to the physics of dense vortex matter are considered.

74 ATOMIC AND MOLECULAR PHYSICS↗

Origin of the multiphoton-regime harmonic-generation plateau structure

A physical interpretation is provided for the formation of the multiphoton-regime plateau feature in the spectra of nonlinear and correlated process of high-order harmonic generation (HHG) of two-active-electron atoms interacting with an intense linearly polarized laser field. While in the strong-field tunneling regime the plateau feature is well known to be due to rescattering effects of the freed electron, its counterpart in the multiphoton regime is due to atomic resonance effects involving both singly excited states and doubly excited states. Here, we propose a strategy to uncover which kind of these states are responsible for this phenomenon. By studying the sensitivity of HHG to the initial state in helium, in this work we show that this multiphoton-regime plateau structure mostly originates from singly excited states.

74 ATOMIC AND MOLECULAR PHYSICS↗

Separability of H 2 O molecular potential surfaces in hyperspherical coordinates via adiabatic approximation

An adiabatic scheme for separation of the three-dimensional (3D) nuclear dynamics on the ground electronic Born-Oppenheimer potential energy surface of an H 2 O molecule in hyperspherical coordinates is presented. It is found that the three vibrational modes are weakly coupled and the 3D vibrational wave function can be approximated as a product of three separable functions: one represented by the hyperradius and two by the two hyperangles individually. Additionally, this framework is then used for investigation of the formation and the role of a saddlelike barrier arising in the two hyperspherical angles that is to moderate the OH + H dissociation process. In order to test the validity of the framework, vibrational states with energies up to 19 500 cm -1 are constructed under the assumptions of adiabaticity and separability and compared to full three-dimensional high-precision numerical calculations yielding remarkable correspondence. As a result we present a simple construction scheme for separated molecular vibration states as the first step towards theoretical investigation of laser-driven molecular dynamics of triatomic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

Dual-cone variational calculation of the two-electron reduced density matrix

The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM) without the many-electron wave function exploits the pairwise nature of the electronic Coulomb interaction to compute a lower bound on the ground-state energy with polynomial computational scaling. Recently, a dual-cone formulation of the variational 2-RDM calculation was shown to generate the ground-state energy, albeit not the 2-RDM, at a substantially reduced computational cost, especially for higher $\textit{N}$-representability conditions such as the T2 constraint. Here we generalize the dual-cone variational 2-RDM method to compute not only the ground-state energy but also the 2-RDM. The central result is that we can compute the 2-RDM from a generalization of the Hellmann-Feynman theorem. Specifically, we prove that in the Lagrangian formulation of the dual-cone optimization the 2-RDM is the Lagrange multiplier. Further, we apply the method to computing the energies and properties of strongly correlated electrons—including atomic charges, electron densities, dipole moments, and orbital occupations—in an illustrative hydrogen chain and the nitrogen-fixation catalyst FeMoco. The dual variational computation of the 2-RDM with T2 or higher N -representability conditions provides a polynomially scaling approach to strongly correlated molecules and materials with significant applications in atomic and molecular and condensed-matter chemistry and physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

Simulations for x-ray imaging of wave-packet dynamics

Previous work on imaging wave-packet dynamics with x-ray scattering revealed that the scattering patterns deviate substantially from the notion of instantaneous momentum density of the wave packet. Here we show that scattering patterns can provide clear insights into the electron wave-packet dynamics if the final state of the scattered electron and the scattered photon momentum are determined simultaneously. The scattering probability is shown to be proportional to the modulus square of the Fourier transform of the instantaneous electronic spatial wave function weighted by the final state of the electron. Several cases for the choice of final state of the electron are explored. First, the case where the final state can be measured up to a given principal quantum number n and orbital angular momentum l are presented. Next, the case where the final states can only be determined up to a given energy is discussed. Lastly, the case of an initial wave packet consisting of a large amount of a known stationary state and a small amount of an unknown stationary state is examined. The scattering profile is used to determine the properties of the unknown state in the wave packet.

74 ATOMIC AND MOLECULAR PHYSICS↗

Theory of magnon polaritons in quantum Ising materials

Here, we present a theory of magnon-polaritons in quantum Ising materials, and develop a formalism describing the coupling between light and matter as an Ising system is tuned through its quantum critical point. The theory is applied to Ising materials having multilevel single-site Hamiltonians, in which multiple magnon modes are present, such as the insulating Ising magnet LiHoF 4 . We find that the magnon-photon coupling strengths may be tuned by the applied transverse field, with the coupling between the soft mode present in the quantum Ising material and a photonic resonator mode diverging at the quantum critical point of the material. A fixed system of spins will not exhibit the diamagnetic response expected when light is coupled to mobile spins or atoms. Without the diamagnetic response, one expects a divergent magnon-photon coupling strength to lead to a superradiant quantum phase transition. However, this neglects the effects of damping and decoherence present in any real system. We show that damping and decoherence may block the superradiant quantum phase transition, and lead to weak coupling between the soft magnon mode and the resonator mode. The results of the theory are applied to experimental data on the model system LiHoF 4 in a microwave resonator.

74 ATOMIC AND MOLECULAR PHYSICS↗

Modeling of transient interference phenomena in colinear laser spectroscopy

Colinear laser spectroscopy of fast atomic beams has been established as one of the main tools to perform precision experiments with atoms containing short-lived nuclei. Although highly sensitive, the spectral resolution of these techniques is typically limited to several MHz. Here, we study the use of transient interference phenomena to potentially improve the experimental resolution. Previous attempts to implement Ramsey-type measurements with fast beams were limited by the lack of understanding of the observed line shapes. Additionally, by using a simple model, we provide a satisfactory description of the previously observed line shapes and propose alternative experimental schemes to improve the resolution in fast ion-beam experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ballistic Frenkel-exciton gate with a high on-off ratio

Here it is shown that the exciton interactions within organic dye aggregates, as modeled by the Frenkel Hamiltonian, enable the construction of an on/off switchable exciton gate. In this construction, a single exciton residing on a controlling gate molecule may pass or inhibit the ballistic propagation of an exciton in a proximal gate channel consisting of an array of dye molecules. High on-off ratios in excess of 102 can be achieved through the use of static difference dipole-dipole interactions between the gate and the gate channel which effectively creates a switchable Bragg grating. The gate channel and controlling gate molecule exhibit entanglement with the quantum mechanical superposition of the presence and absence of exciton occupation on the gate molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗

Sonic horizons and causality in phase transition dynamics

A system gradually driven through a symmetry-breaking phase transition is subject to the Kibble-Zurek mechanism (KZM). As a consequence of the critical slowing down, its state cannot follow local equilibrium, and its evolution becomes nonadiabatic near the critical point. In the simplest approximation, that stage can be regarded as an “impulse” where the state of the system remains unchanged. It leads to the correct KZM scaling laws. However, such a “freeze-out” might suggest that the coherence length of the nascent order parameter remains unchanged as the critical region is traversed. By contrast, the original causality-based discussion emphasized the role of the sonic horizon: Domains of the broken symmetry phase can expand with a velocity limited by the speed of the relevant sound. This effect was demonstrated in the quantum Ising chain where the dynamical exponent z = 1 and quasiparticles excited by the transition have a fixed speed of sound. To elucidate the role of the sonic horizon, in this paper we study two systems with z > 1 where the speed of sound is no longer fixed, and the fastest excited quasiparticles set the size of the sonic horizon. Their effective speed decays with increasing transition time. In the extreme case, the dynamical exponent z can diverge such as in the Griffiths region of the random Ising chain where the localization of excited quasiparticles freezes the growth of the correlation range when the critical region is traversed. Of particular interest is an example with z < 1 , the long-range extended Ising chain, where there is no upper limit to the velocity of excited quasiparticles with small momenta. Initially, the power-law tail of the correlation function grows adiabatically, but in the nonadiabatic stage it lags behind the adiabatic evolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Valley-Mediated Singlet- and Triplet-Polaron Interactions and Quantum Dynamics in a Doped WSe 2 Monolayer

In doped transition metal dichalcogenides, optically created excitons (bound electron-hole pairs) can strongly interact with a Fermi sea of electrons to form Fermi polaron quasiparticles. When there are two distinct Fermi seas, as is the case in WSe 2 , there are two flavors of lowest-energy (attractive) polarons—singlet and triplet—where the exciton is coupled to the Fermi sea in the same or opposite valley, respectively. Using two-dimensional coherent electronic spectroscopy, we analyze how their quantum decoherence evolves with doping density and determine the condition under which stable Fermi polarons form. Because of the large oscillator strength associated with these resonances, intrinsic quantum dynamics of polarons as well as valley coherence between coupled singlet- and triplet polarons occur on subpicosecond timescales. Surprisingly, we find that a dark-to-bright state conversion process leads to a particularly long-lived singlet polaron valley polarization, persisting up to 200–800 ps. Valley coherence between the singlet- and triplet polaron is correlated with their energy fluctuations. In conclusion, our finding provides valuable guidance for the electrical and optical control of spin and valley indexes in atomically thin semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Breakdown of the single-collision condition for soft x-ray high harmonic generation in noble gases

High harmonic generation (HHG) in atomic gases is generally assumed to originate from photoelectrons that are not perturbed by neighboring particles. In this paper, we study theoretically and experimentally the regime where this approximation breaks down. At high laser intensities, we experimentally find that producing soft x-rays beyond this single-collision condition leads to a strong reduction of the coherent HHG response and appearance of incoherent radiation. We generalize our results to phase-matched HHG with mid-infrared drivers, and determine that a minimum pulse energy is needed to simultaneously phase match the HHG process and keep photoelectrons unperturbed by surrounding particles. Therefore, while previous research showed that HHG efficiency is independent of the driving pulse energy if other experimental parameters are scaled accordingly, we find that this rule no longer applies for high photon energies. Our study thus provides important guidelines for the laser parameters needed for the generation of high flux soft x-ray high harmonics.

74 ATOMIC AND MOLECULAR PHYSICS↗

The R -process Alliance: A Nearly Complete R -process Abundance Template Derived from Ultraviolet Spectroscopy of the R -process-enhanced Metal-poor Star HD 222925 *

We present a nearly complete rapid neutron-capture process (r-process) chemical inventory of the metal-poor ([Fe/H] = -1.46 ± 0.10) r-process-enhanced ([Eu/Fe] = +1.32 ± 0.08) halo star HD 222925. This abundance set is the most complete for any object beyond the solar system, with a total of 63 metals detected and seven with upper limits. It comprises 42 elements from 31 ≤ Z ≤ 90, including elements rarely detected in r-process-enhanced stars, such as Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, W, Re, Os, Ir, Pt, and Au. We derive these abundances from an analysis of 404 absorption lines in ultraviolet spectra collected using the Space Telescope Imaging Spectrograph on the Hubble Space Telescope and previously analyzed optical spectra. A series of appendices discusses the atomic data and quality of fits for these lines. The r-process elements from Ba to Pb, including all elements at the third r-process peak, exhibit remarkable agreement with the solar r-process residuals, with a standard deviation of the differences of only 0.08 dex (17%). In contrast, deviations among the lighter elements from Ga to Te span nearly 1.4 dex, and they show distinct trends from Ga to Se, Nb through Cd, and In through Te. The r-process contribution to Ga, Ge, and As is small, and Se is the lightest element whose production is dominated by the r-process. The lanthanide fraction, log X La = -1.39 ± 0.09, is typical for r-process-enhanced stars and higher than that of the kilonova from the GW170817 neutron-star merger event. We advocate adopting this pattern as an alternative to the solar r-process-element residuals when confronting future theoretical models of heavy-element nucleosynthesis with observations.

79 ASTRONOMY AND ASTROPHYSICS↗