Optical absorption in a Kronig-Penney semiconductor.
Kronig-Penney model for electron potential in crystal adapted to semiconductor, discussing cubic lattice
SEMICONDUCTOR↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Generation and propagation of an electromagnetic pulse in the Trigger experiment and its possible role in electron acceleration
Instruments onboard the Trigger payload detected a large-amplitude, low-frequency, electric field pulse which was observed with a time delay consistent only with an electromagnetic wave. A model for this perturbation is constructed, and the associated field-aligned current is calculated as a function of altitude. This experiment may simulate the acceleration mechanism which results in the formation of auroral arcs, and possibly even other events in cosmic plasmas.
Kelley, M. C.↗
Growth and Saturation of the Electron Drift Instability in a Crossed Field Plasma
The linear growth and nonlinear energy transfer of the electron drift instability (EDI) are experimentally measured in the plume of a low-temperature, Hall effect discharge. A frequency-based bispectral analysis technique applied to fast ion density fluctuation measurements shows a growth rate function that is qualitatively similar to predictions from the linear instability dispersion relation, but an order of magnitude smaller. Calculation of the nonlinear transfer function indicates multiple three-wave interactions between high-frequency resonances of the instability in addition to an inverse energy cascade toward lower-frequency modes. Furthermore, these results are discussed in the context of recent theoretical, numerical, and experimental efforts on the EDI in Hall effect discharges and how the EDI may impact anomalous cross field transport.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Entangled phase of simultaneous fermion and exciton condensations realized
Fermion-exciton condensates (FECs)—computationally and theoretically predicted states that simultaneously exhibit the character of superconducting states and exciton condensates—are novel quantum states whose properties may involve a hybridization of superconductivity and the dissipationless flow of energy. Here, we exploit prior investigations of superconducting states and exciton condensates on quantum devices to identify a tuneable quantum state preparation entangling the wave functions of the individual condensate states. Utilizing this state preparation, we prepare a variety of FEC states on quantum computers—realizing strongly correlated FEC states on current, noisy intermediate-scale quantum devices—and verify the presence of the dual condensate via postmeasurement analysis. This confirmation of the previously predicted condensate state on quantum devices as well as the form of its wave function motivates further theoretical and experimental exploration of the properties, applications, and stability of FECs.
36 MATERIALS SCIENCE↗
Electron heating in kinetic-Alfvén-wave turbulence
We report analytical and numerical investigations of subion-scale turbulence in low-beta plasmas using a rigorous reduced kinetic model. We show that efficient electron heating occurs and is primarily due to Landau damping of kinetic Alfvén waves, as opposed to Ohmic dissipation. This collisionless damping is facilitated by the local weakening of advective nonlinearities and the ensuing unimpeded phase mixing near intermittent current sheets, where free energy concentrates. The linearly damped energy of electromagnetic fluctuations at each scale explains the steepening of their energy spectrum with respect to a fluid model where such damping is excluded (i.e., a model that imposes an isothermal electron closure). In conclusion, the use of a Hermite polynomial representation to express the velocity-space dependence of the electron distribution function enables us to obtain an analytical, lowest-order solution for the Hermite moments of the distribution, which is borne out by numerical simulations.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Measurement of wave-particle interaction and metastable lifetime using laser-induced fluorescence
Extensive information, such as ion temperature and wave-particle interactions, can be obtained by the direct measurement of ion distribution functions using laser-induced fluorescence (LIF). This nonintrusive plasma diagnostics provides an important window into the ion motions in phase-space. Previous simulation results suggest that LIF measurements, which are performed on metastable ions produced directly from neutral gas particles and also from ions in other electronic states, place restrictions on the metastable lifetime. In the case where metastable population is produced from direct ionization of neutral atoms, the velocity distribution measured using LIF will only faithfully represent processes which act on the ion dynamics in a time shorter than the metastable lifetime. In this paper, the metastable lifetime effects are explored experimentally for the first time using wave-particle interaction in an Argon multidipole plasma. Here, we demonstrate that this systematic effect can be corrected using the theory addressed in this paper based on the metastable lifetime and relative fraction of metastables produced from pre-existing ions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A Generalized Variational Principle with Applications to Excited State Mean Field Theory
We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of electronic structure methods, including mean field theory, density functional theory, multireference theory, and quantum Monte Carlo. Like the standard variational principle, this generalized variational principle amounts to the optimization of a nonlinear function that, in the limit of an arbitrarily flexible wave function, has the desired Hamiltonian eigenstate as its global minimum. Unlike the standard variational principle, it can target excited states and select individual states in cases of degeneracy or near-degeneracy. As an initial demonstration of how this approach can be useful in practice, we employ it to improve the optimization efficiency of excited state mean field theory by an order of magnitude. With this improved optimization, we are able to demonstrate that the accuracy of the corresponding second-order perturbation theory rivals that of singles-and-doubles equation-of-motion coupled cluster in a substantially broader set of molecules than could be explored by our previous optimization methodology.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Dynamically tunable moiré exciton Rydberg states in a monolayer semiconductor on twisted bilayer graphene
Moiré excitons are emergent optical excitations in two-dimensional semiconductors with moiré superlattice potentials. Although these excitations have been observed on several platforms, a system with dynamically tunable moiré potential to tailor their properties is yet to be realized. Here we present a continuously tunable moiré potential in monolayer WSe 2 , enabled by its proximity to twisted bilayer graphene (TBG) near the magic angle. By tuning local charge density via gating, TBG provides a spatially varying and dynamically tunable dielectric superlattice for modulation of monolayer WSe 2 exciton wave functions. We observed emergent moiré exciton Rydberg branches with increased energy splitting following doping of TBG due to exciton wave function hybridization between bright and dark Rydberg states. In addition, emergent Rydberg states can probe strongly correlated states in TBG at the magic angle. Finally, our study provides a new platform for engineering moiré excitons and optical accessibility to electronic states with small correlation gaps in TBG.
36 MATERIALS SCIENCE↗
High-resolution infrared spectroscopy of jet cooled cyclobutyl in the α-CH stretch region: large-amplitude puckering dynamics in a 4-membered ring radical
We report gas-phase cyclobutyl radical (c-C 4 H 7 ) is generated at a rotational temperature of T rot = 26(1) K in a slit-jet discharge mixture of 70% Ne/30% He and 0.5–0.6% cyclobromobutane (c-C 4 H 7 Br). A fully rovibrationally resolved absorption spectrum of the α-CH stretch fundamental band between 3062.9 cm −1 to 3075.7 cm −1 is obtained and analyzed, yielding first precision structural and dynamical information for this novel radical species. The α-CH stretch band origin is determined to be 3068.7887(4) cm −1 , which implies only a modest (≈0.8 cm −1 ) blue shift from rotationally unresolved infrared spectroscopic studies of cyclobutyl radicals in liquid He droplets [ A. R. Brown, P. R. Franke and G. E. Douberly, J. Phys. Chem. A , 2017, 121 , 7576–7587]. Of particular dynamical interest, a one-dimensional potential energy surface with respect to the ring puckering coordinate is computed at CCSD(T)/ANO2 level of theory and reveals a double minimum C s puckered geometry, separated by an exceedingly shallow planar C 2v transition state barrier (E barr ≈ 1 cm −1 ). Numerical solutions on this double minimum potential yield a zero-point energy for the ground state (E zero-point ≈ 27 cm −1 ) greatly in excess of the interconversion barrier. This is indicative of highly delocalized, large amplitude motion of the four-membered ring structure, for which proper vibrationally averaging of the moment of inertia tensor reproduces the experimentally determined inertial defect remarkably well. Finally, intensity alternation in the experimental spectrum due to nuclear spin statistics upon exchange of three indistinguishable H atom pairs (IH = ½) matches K a + K c = even : odd = 36 : 28 predictions, implying that the unpaired electron in the radical center lies in an out-of-plane p π orbital. Thus, high-resolution infrared spectroscopy provides first experimental confirmation of a shallow double minimum ring puckering potential with a highly delocalized ground state wave function peaked at a planar C 2v transition state geometry consistent with a cyclobutyl π radical.
Chemistry↗
Deformed Fredkin model for the ν = 5 / 2 Moore-Read state on thin cylinders
We propose a frustration-free model for the Moore-Read quantum Hall state on sufficiently thin cylinders with circumferences ≲ 7 magnetic lengths. While the Moore-Read Hamiltonian involves complicated long-range interactions between triplets of electrons in a Landau level, our effective model is a simpler one-dimensional chain of qubits with deformed Fredkin gates. We show that the ground state of the Fredkin model has high overlap with the Moore-Read wave function and accurately reproduces the latter's entanglement properties. Moreover, we demonstrate that the model captures the dynamical response of the Moore-Read state to a geometric quench, induced by suddenly changing the anisotropy of the system. We elucidate the underlying mechanism of the quench dynamics and show that it coincides with the linearized bimetric field theory. The minimal model introduced here can be directly implemented as a first step towards quantum simulation of the Moore-Read state, as we demonstrate by deriving an efficient circuit approximation to the ground state and implementing it on an IBM quantum processor. Published by the American Physical Society 2024
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Study of the performance of antennas in magnetized plasmas
The antenna studies were performed in a large magnetized plasma source, a schematic drawing of which is shown. The plasma diagnostics consist of a 70 GHz (4 mm) microwave interferometer for density measurements and of various Langmuir probes for spatially resolved measurements of t sub e, n sub e and the shape of the electron distribution function. All diagnostic data are time-resolved by sample-and-hold techniques so as to yield information about the plasma build-up, the steady-state discharge, and the plasma decay in the afterglow. Whistler waves are excited and detected with various antennas which are inserted into the center of the plasma column through one axial and two orthogonal radial ports. The antennas were tested for their proper dipole response and then calibrated in a known field geometry in air. For the electric dipole, a parallel plate capacitor field was used; the magnetic loop is calibrated in the near-zone field of a long linear conductor of known radio frequency current distribution. Results are presented and discussed.
Stenzel, R. L.↗
Quantum beats in two-color photoionization to the spin-orbit split continuum of Ar
We report a study of the quantum beats in two-color photoionization of argon. An attosecond extreme ultraviolet pulse train prepares an electronic wave packet of definite odd parity, with total angular momentum J = 1, targeting the states between 14.0 and 14.5 eV from the ground state. Two-photon ionization of this wave packet with a tunable infrared probe pulse makes the constituent states interfere in both continuum channels, corresponding to the core angular momenta j c = 1/2 and 3/2, respectively. We analyze photoelectron spectrograms as a function of the time delay of the probe pulse and identify oscillations due to several pairs of states through Fourier decomposition. We observe phase differences between the corresponding beat signals in the two spin-orbit split continua. Comparison of theoretical simulations with the experimental measurements allows us to interpret the amplitudes and phases of ionization signals. Furthermore, we express the observed phase differences in terms of the off-diagonal elements of the short-range scattering matrix and the dipole matrix elements to the continuum eigenchannels.
74 ATOMIC AND MOLECULAR PHYSICS↗
An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem
The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. In this work, we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-level non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. So, we describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.
97 MATHEMATICS AND COMPUTING↗
Particle-hole mirror symmetries around the half-filled shell: Quantum numbers and algebraic structure of composite fermions
Composite fermions (CFs) of the fractional quantum Hall effect (FQHE) are described as spherical products of electron and vortex spinors, built from underlying 𝐿=1/2 ladder operators aligned so that the spinor angular momenta, 𝐿 𝑒 and 𝐿 𝑣 , are maximal. We identify the CF's quantum numbers as the angular momentum 𝐿 in (𝐿𝑒𝐿𝑣)𝐿, its magnetic projection 𝑚𝐿, the electron number 𝑁 [𝐿 𝑣 =(𝑁−1)/2], and magnetic 𝜈 spin, 𝑚 𝜈 = 𝐿 𝑒 −𝐿 𝑣 . Translationally invariant FQHE states are formed by fully filling 𝑝 subshells with their respective CFs, in order of ascending 𝐿 for fixed 𝐿 𝑒 and 𝐿 𝑣 , beginning with the lowest allowed value, 𝐿=|𝑚 𝜈 |. CF subshells are contained entirely within the first Landau level (FLL). Alternatively, we provide an equivalent hierarchical wave function in which the underlying objects are vortices with 𝐿 𝑣 = $\frac{p}{2}$, correlated. Here, we show that CFs can be written as a valence operator carrying the angular momentum quantum numbers 𝐿, 𝑚 𝜈 , 𝑚 𝐿 acting on a scalar half-filled intrinsic state.
2-dimensional systems↗
Electronic and magnetic properties of hole-doped topological kagome Fe 1−𝑥 Mn 𝑥 Sn thin films
We have investigated the electronic and magnetic structures of topological kagome Fe 1−𝑥 Mn 𝑥 Sn (0 ≤ 𝑥 ≤ 0.3) thin films via neutron diffraction, electronic transport measurements, and ab initio density functional theory (DFT) to understand the interplay between hole doping, magnetism, and the electronic structures. Temperature-dependent neutron diffraction measurements on parent FeSn reveal the Néel temperature to be 𝑇 N ∼ 355 K and the underlying A-type antiferromagnetic ordering is associated with a wave vector 𝒒 = (001/2). Upon Mn doping to 𝑥 = 0.15, 𝑇 N decreases slightly while the magnetic ordering vector remains the same. Resistivity measurements show metallic characteristics and in-plane anisotropy down to 10 K for all the investigated samples. The effects of hole doping are mapped in terms of electronic ground state calculations via DFT which show that the Dirac point is moved closer to the Fermi level (𝐸 F ) and the flat bands get pushed away from 𝐸 F upon hole doping. However, a comparison between hole-doped Fe 1−𝑥 Mn 𝑥 Sn and electron-doped Fe 1−𝑥 Co 𝑥 Sn indicates that the Néel temperature does not scale with the position of 𝐸 F relative to the flat band. Furthermore, our results establish the antiferromagnetic state of FeSn and Fe 1−𝑥 Mn 𝑥 Sn films at room temperature, laying the groundwork for future studies of magnetism in kagome heterostructures.
36 MATERIALS SCIENCE↗
A light weight regularization for wave function parameter gradients in quantum Monte Carlo
The parameter derivative of the expectation value of the energy, ∂E/∂p, is a key ingredient in variational Monte Carlo (VMC) wave function optimization methods. In some cases, a naïve estimate of this derivative suffers from an infinite variance, which inhibits the efficiency of optimization methods that rely on a stable estimate of the derivative. In this work, we derive a simple regularization of the naïve estimator, which is trivial to implement in existing VMC codes, has finite variance, and a negligible bias, which can be extrapolated to zero bias with no extra cost. We use this estimator to construct an unbiased, finite variance estimation of ∂E/∂p for a multi-Slater–Jastrow trial wave function on the LiH molecule and in the optimization of a multi-Slater–Jastrow trial wave function on the CuO molecule. This regularized estimator is a simple and efficient estimator of ∂E/∂p for VMC optimization techniques.
36 MATERIALS SCIENCE↗
AMPS data management requirements study, appendix 1
Flow charts and display formats for the simulation of five experiments are given. The experiments are: (1) electromagnetic wave transmission; (2) passive observations of ambient plasma; (3) ionospheric measurements with subsatellite; (4) electron accelerator beam measurements; and (5) measurement of acoustical gravity waves in the sodium layer using lasers. A detailed explanation of the simulation procedure, definition of variables, and an explanation of how the experimenter makes display choices is also presented. A functional description is included on each flow chart and the assumptions and definitions of terms and scope of the flow charts and displays are presented.
Source record↗