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At least 1,207 records · Page 67
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DOE OSTI2016

On quark-antiquark approximation in light front QCD with zero gluon modes

We consider a transition to the light front Hamiltonian from theories quantized on spacelike planes approaching to the light front. In this approach we preserve the dynamics of zero mode present in the theories near the light front. We make the limit transition differently for zero and nonzero modes. This leads to the appearance of some phenomenological parameter which can be used to describe vacuum effects. Also we use a lattice gauge invariant regularization in transverse coordinate space. As an illustration of our scheme we consider the quark-antiquark bound states problem in 2+1 dimensions. We construct basis states in the light front Fock space and provide detailed computations of the Hamiltonian matrix in this basis. These steps allow us to construct the matrix eigenvalue equation. In conclusion we discuss the nuances of obtained results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pauli-Villars regularization in nonperturbative Hamiltonian approach on the light front

The advantage of Pauli-Villars regularization in quantum field theory quantized on the light front is explained. Simple examples of scalar λφ{sup 4} field theory and Yukawa-type model are used. We give also an example of nonperturbative calculation in the theory with Pauli-Villars fields, using for that a model of anharmonic oscillator modified by inclusion of ghost variables playing the role similar to Pauli-Villars fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Oscillatory reaction cross sections caused by normal mode sampling in quasiclassical trajectory calculations

The quasiclassical trajectory (QCT) method is an efficient and important tool for studying the dynamics of bimolecular reactions. In this method, the motion of the atoms is simulated classically, and the only quantum effect considered is that the initial vibrational states of reactant molecules are semiclassically quantized. A sensible expectation is that the initial ensemble of classical molecular states generated this way should be stationary, similarly to the quantum state it is supposed to represent. The most widely used method for sampling the vibrational phase space of polyatomic molecules is based on the normal mode approximation. In the present work, it is demonstrated that normal mode sampling provides a nonstationary ensemble even for a simple molecule like methane, because real potential energy surfaces are anharmonic in the reactant domain. The consequences were investigated for reaction CH{sub 4} + H → CH{sub 3} + H{sub 2} and its various isotopologs and were found to be dramatic. Reaction probabilities and cross sections obtained from QCT calculations oscillate periodically as a function of the initial distance of the colliding partners and the excitation functions are erratic. The reason is that in the nonstationary ensemble of initial states, the mean bond length of the breaking C–H bond oscillates in time with the frequency of the symmetric stretch mode. We propose a simple method, one-period averaging, in which reactivity parameters are calculated by averaging over an entire period of the mean C–H bond length oscillation, which removes the observed artifacts and provides the physically most reasonable reaction probabilities and cross sections when the initial conditions for QCT calculations are generated by normal mode sampling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Band structure effects on resonant tunneling in III-V quantum wells versus two-dimensional vertical heterostructures

Since the invention of the Esaki diode, resonant tunneling devices have been of interest for applications including multi-valued logic and communication systems. These devices are characterized by the presence of negative differential resistance in the current-voltage characteristic, resulting from lateral momentum conservation during the tunneling process. While a large amount of research has focused on III-V material systems, such as the GaAs/AlGaAs system, for resonant tunneling devices, poor device performance and device-to-device variability have limited widespread adoption. Recently, the symmetric field-effect transistor (symFET) was proposed as a resonant tunneling device incorporating symmetric 2-D materials, such as transition metal dichalcogenides (TMDs), separated by an interlayer barrier, such as hexagonal boron-nitride. The achievable peak-to-valley ratio for TMD symFETs has been predicted to be higher than has been observed for III-V resonant tunneling devices. This work examines the effect that band structure differences between III-V devices and TMDs has on device performance. It is shown that tunneling between the quantized subbands in III-V devices increases the valley current and decreases device performance, while the interlayer barrier height has a negligible impact on performance for barrier heights greater than approximately 0.5 eV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Extended storage of multiple excitons in trap states of semiconductor nanocrystals

Owing to the Auger recombination effect, multiple excitons (MEs) in semiconductor nanocrystals (NCs) are dissipated nonradiatively at the sub-nanosecond time scale, which sets a stringent limit on the time window within which one can operate with them. Here, we show that this issue can be resolved by utilizing an intrinsic energy transfer system in CdSe NCs, where MEs created in the donor quantized states can be effectively extracted to the acceptor trap states. This was evidenced by the step-like increase in the intensity and the apparent decrease in the rise time of the trap-state photoluminescence with the elevated laser excitation power. With the radiative lifetime being tens of nanoseconds for the trap states, extended storage of MEs has been achieved and marks a crucial step towards flexible manipulations of their optoelectronic properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Simple model of a coherent molecular photocell

Electron transport in molecular electronic devices is often dominated by a coherent mechanism in which the wave function extends from the left contact over the molecule to the right contact. If the device is exposed to light, photon absorption in the molecule might occur, turning the device into a molecular photocell. The photon absorption promotes an electron to higher energy levels and thus modifies the electron transmission probability through the device. A model for such a molecular photocell is presented that minimizes the complexity of the problem while providing a non-trivial description of the device mechanism. In particular, the role of the molecule in the photocell is investigated. It is described within the Hückel method and the source-sink potential approach [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)] is used to eliminate the contacts in favor of complex-valued potentials. Furthermore, the photons are explicitly incorporated into the model through a second-quantized field. This facilitates the description of the photon absorption process with a stationary state calculation, where eigenvalues and eigenvectors are determined. The model developed is applied to various generic molecular photocells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Effective Hamiltonians for correlated narrow energy band systems and magnetic insulators: Role of spin-orbit interactions in metal-insulator transitions and magnetic phase transitions

Using a second-quantized many-electron Hamiltonian, we obtain (a) an effective Hamiltonian suitable for materials whose electronic properties are governed by a set of strongly correlated bands in a narrow energy range and (b) an effective spin-only Hamiltonian for magnetic materials. The present Hamiltonians faithfully include phonon and spin-related interactions as well as the external fields to study the electromagnetic response properties of complex materials and they, in appropriate limits, reduce to the model Hamiltonians due to Hubbard and Heisenberg. With the Hamiltonian for narrow-band strongly correlated materials, we show that the spin-orbit interaction provides a mechanism for metal-insulator transition, which is distinct from the Mott-Hubbard (driven by the electron correlation) and the Anderson mechanism (driven by the disorder). Next, with the spin-only Hamiltonian, we demonstrate the spin-orbit interaction to be a reason for the existence of antiferromagnetic phase in materials which are characterized by a positive isotropic spin-exchange energy. This is distinct from the Néel-VanVleck-Anderson paradigm which posits a negative spin-exchange for the existence of antiferromagnetism. We also find that the Néel temperature increases as the absolute value of the spin-orbit coupling increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Theory of optical transitions in π-conjugated macrocycles

We describe a theoretical and computational investigation of the optical properties of π-conjugated macrocycles. Since the low-energy excitations of these systems are Frenkel excitons that couple to high-frequency dispersionless phonons, we employ the quantized Frenkel-Holstein model and solve it via the density matrix renormalization group (DMRG) method. First we consider optical emission from perfectly circular systems. Owing to optical selection rules, such systems radiate via two mechanisms: (i) within the Condon approximation, by thermally induced emission from the optically allowed j = ± 1 states and (ii) beyond the Condon approximation, by emission from the j = 0 state via coupling with a totally non-symmetric phonon (namely, the Herzberg-Teller effect). Using perturbation theory, we derive an expression for the Herzberg-Teller correction and show via DMRG calculations that this expression soon fails as ħ ω/J and the size of the macrocycle increase. Next, we consider the role of broken symmetry caused by torsional disorder. In this case the quantum number j no longer labels eigenstates of angular momentum, but instead labels localized local exciton groundstates (LEGSs) or quasi-extended states (QEESs). As for linear polymers, LEGSs define chromophores, with the higher energy QEESs being extended over numerous LEGSs. Within the Condon approximation (i.e., neglecting the Herzberg-Teller correction) we show that increased disorder increases the emissive optical intensity, because all the LEGSs are optically active. We next consider the combined role of broken symmetry and curvature, by explicitly evaluating the Herzberg-Teller correction in disordered systems via the DMRG method. The Herzberg-Teller correction is most evident in the emission intensity ratio, I{sub 00}/I{sub 01}. In the Condon approximation I{sub 00}/I{sub 01} is a constant function of curvature, whereas in practice it vanishes for closed rings and only approaches a constant in the limit of vanishing curvature. We calculate the optical spectra of a model system, cyclo-poly(para-phenylene ethynylene), for different amounts of torsional disorder within and beyond the Condon approximation. We show how broken symmetry and the Herzberg-Teller effect explain the spectral features. The Herzberg-Teller correction to the 0–1 emission vibronic peak is always significant. Finally, we note the qualitative similarities between the optical properties of conformationally disordered linear polymers and macrocycles in the limit of sufficiently large disorder, because in both cases they are determined by the optical properties of curved chromophores.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Experimental generation of tripartite polarization entangled states of bright optical beams

The multipartite polarization entangled states of bright optical beams directly associating with the spin states of atomic ensembles are one of the essential resources in the future quantum information networks, which can be conveniently utilized to transfer and convert quantum states across a network composed of many atomic nodes. In this letter, we present the experimental demonstration of tripartite polarization entanglement described by Stokes operators of optical field. The tripartite entangled states of light at the frequency resonant with D1 line of Rubidium atoms are transformed into the continuous variable polarization entanglement among three bright optical beams via an optical beam splitter network. The obtained entanglement is confirmed by the extended criterion for polarization entanglement of multipartite quantized optical modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Synthesis and characterization thin films of conductive polymer (PANI) for optoelectronic device application

In this work we report preparation and investigation of structural and optical properties of polyaniline conducting polymer. By using sol-gel in spin coating technique to synthesize thin films of conducting polymer polyaniline (PANI). Conducting polymer polyaniline was synthesized by the chemical oxidative polymerization of aniline monomers. The thin films were characterized by technique: Hall effect, High Resolution X-ray diffraction (HR-XRD), Fourier transform infrared (FTIR) spectroscopy, Field emission scanning electron microscopy (FE-SEM), and UV-vis spectroscopy. Polyaniline conductive polymer exhibit amorphous nature as confirmed by HR-XRD. The presence of characteristic bonds of polyaniline was observed from FTIR spectroscopy technique. Electrical and optical properties revealed that (p-type) conductivity PANI with room temperature, the conductivity was 6.289×10{sup −5} (Ω.cm){sup −1}, with tow of absorption peak at 426,805 nm has been attributed due to quantized size of polyaniline conducting polymer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Dopant-controlled single-electron pumping through a metallic island

We investigate a hybrid metallic island/single dopant electron pump based on fully depleted silicon-on-insulator technology. Electron transfer between the central metallic island and the leads is controlled by resonant tunneling through single phosphorus dopants in the barriers. Top gates above the barriers are used to control the resonance conditions. Applying radio frequency signals to the gates, non-adiabatic quantized electron pumping is achieved. A simple deterministic model is presented and confirmed by comparing measurements with simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Algebraic solutions of shape-invariant position-dependent effective mass systems

Keeping in view the ordering ambiguity that arises due to the presence of position-dependent effective mass in the kinetic energy term of the Hamiltonian, a general scheme for obtaining algebraic solutions of quantum mechanical systems with position-dependent effective mass is discussed. We quantize the Hamiltonian of the pertaining system by using symmetric ordering of the operators concerning momentum and the spatially varying mass, initially proposed by von Roos and Lévy-Leblond. The algebraic method, used to obtain the solutions, is based on the concepts of supersymmetric quantum mechanics and shape invariance. In order to exemplify the general formalism a class of non-linear oscillators has been considered. This class includes the particular example of a one-dimensional oscillator with different position-dependent effective mass profiles. Explicit expressions for the eigenenergies and eigenfunctions in terms of generalized Hermite polynomials are presented. Moreover, properties of these modified Hermite polynomials, like existence of generating function and recurrence relations among the polynomials have also been studied. Furthermore, it has been shown that in the harmonic limit, all the results for the linear harmonic oscillator are recovered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Fabrication and characterization of a co-planar detector in diamond for low energy single ion implantation

We demonstrate low energy single ion detection using a co-planar detector fabricated on a diamond substrate and characterized by ion beam induced charge collection. Histograms are taken with low fluence ion pulses illustrating quantized ion detection down to a single ion with a signal-to-noise ratio of approximately 10. We anticipate that this detection technique can serve as a basis to optimize the yield of single color centers in diamond. In conclusion, the ability to count ions into a diamond substrate is expected to reduce the uncertainty in the yield of color center formation by removing Poisson statistics from the implantation process.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Spin-splitting in p-type Ge devices

Compressively strained Ge quantum well devices have a spin-splitting in applied magnetic field that is entirely consistent with a Zeeman effect in the heavy hole valence band. The spin orientation is determined by the biaxial strain in the quantum well with the relaxed SiGe buffer layers and is quantized in the growth direction perpendicular to the conducting channel. The measured spin-splitting in the resistivity ρ{sub xx} agrees with the predictions of the Zeeman Hamiltonian where the Shubnikov-deHaas effect exhibits a loss of even filling factor minima in the resistivity ρ{sub xx} with hole depletion from a gate field, increasing disorder or increasing temperature. There is no measurable Rashba spin-orbit coupling irrespective of the structural inversion asymmetry of the confining potential in low p-doped or undoped Ge quantum wells from a density of 6 × 10{sup 10} cm{sup −2} in depletion mode to 1.7 × 10{sup 11} cm{sup −2} in enhancement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling

Previous work has shown how a symmetrical quasi-classical (SQC) windowing procedure can be used to quantize the initial and final electronic degrees of freedom in the Meyer-Miller (MM) classical vibronic (i.e, nuclear + electronic) Hamiltonian, and that the approach provides a very good description of electronically non-adiabatic processes within a standard classical molecular dynamics framework for a number of benchmark problems. This study explores application of the SQC/MM approach to the case of very weak non-adiabatic coupling between the electronic states, showing (as anticipated) how the standard SQC/MM approach used to date fails in this limit, and then devises a new SQC windowing scheme to deal with it. Finally, application of this new SQC model to a variety of realistic benchmark systems shows that the new model not only treats the weak coupling case extremely well, but it is also seen to describe the “normal” regime (of electronic transition probabilities ≳ 0.1) even more accurately than the previous “standard” model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

A thorough analytical and numerical characterization of the whole perturbation series of one-particle many-body Green’s function (MBGF) theory is presented in a pedagogical manner. Three distinct but equivalent algebraic (first-quantized) recursive definitions of the perturbation series of the Green’s function are derived, which can be combined with the well-known recursion for the self-energy. Six general-order algorithms of MBGF are developed, each implementing one of the three recursions, the ΔMPn method (where n is the perturbation order) [S. Hirata et al., J. Chem. Theory Comput. 11, 1595 (2015)], the automatic generation and interpretation of diagrams, or the numerical differentiation of the exact Green’s function with a perturbation-scaled Hamiltonian. They all display the identical, nondivergent perturbation series except ΔMPn, which agrees with MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 but converges at the full-configuration-interaction (FCI) limit at n=∞ (unless it diverges). Numerical data of the perturbation series are presented for Koopmans and non-Koopmans states to quantify the rate of convergence towards the FCI limit and the impact of the diagonal, frequency-independent, or ΔMPn approximation. The diagrammatic linkedness and thus size-consistency of the one-particle Green’s function and self-energy are demonstrated at any perturbation order on the basis of the algebraic recursions in an entirely time-independent (frequency-domain) framework. The trimming of external lines in a one-particle Green’s function to expose a self-energy diagram and the removal of reducible diagrams are also justified mathematically using the factorization theorem of Frantz and Mills. Equivalence of ΔMPn and MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 is algebraically proven, also ascribing the differences at n = 4 to the so-called semi-reducible and linked-disconnected diagrams

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Thermal detection of single e-h pairs in a biased silicon crystal detector

We demonstrate that individual electron-hole pairs are resolved in a 1 cm 2 by 4 mm thick silicon crystal (0.93 g) operated at ~35 mK. One side of the detector is patterned with two quasiparticle-trap-assisted electro-thermal-feedback transition edge sensor arrays held near ground potential. The other side contains a bias grid with 20% coverage. Bias potentials up to ±160 V were used in the work reported here. A fiber optic provides 650 nm (1.9 eV) photons that each produce an electron-hole (e – h + ) pair in the crystal near the grid. The energy of the drifting charges is measured with a phonon sensor noise σ ~0.09 e – h + pair. In conclusion, the observed charge quantization is nearly identical for h + s or e – s transported across the crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency

This manuscript introduces a methodology (within the Born-Oppenheimer picture) to compute electronic ground-state properties of molecules and solids/surfaces with fractionally occupied components. Given a user-defined division of the molecule into subsystems, our theory uses an auxiliary global Hamiltonian that is defined as the sum of subsystem Hamiltonians, plus the spatial integral of a second-quantized local operator that allows the electrons to be transferred between subsystems. This electron transfer operator depends on a local potential that can be determined using density functional approximations and/or other techniques such as machine learning. The present framework employs superpositions of tensor-product wave functions, which can satisfy size consistency and avoid spurious fractional charges at large bond distances. The electronic population of each subsystem is in general a positive real number and is obtained from wave-function amplitudes, which are calculated by means of ground-state matrix diagonalization (or matrix propagation in the time-dependent case). Furthermore, our method can provide pathways to explore charge-transfer effects in environments where dividing the molecule into subsystems is convenient and to develop computationally affordable electronic structure algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗