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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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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Polymer quantum mechanics some examples using path integrals

In this work we analyze several physical systems in the context of polymer quantum mechanics using path integrals. First we introduce the group averaging method to quantize constrained systems with path integrals and later we use this procedure to compute the effective actions for the polymer non-relativistic particle and the polymer harmonic oscillator. We analyze the measure of the path integral and we describe the semiclassical dynamics of the systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Non-Adiabatic Excited State Molecular Dynamics Methodologies: comparison and convergence

Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of nuclei to semiclassical and mixed quantum–classical approaches, were developed. These algorithms are then coupled to specific electronic structure techniques. Such diversity and lack of standardized implementation make it difficult to compare the performance of different methodologies when treating realistic systems. Here, we compare three popular methods for large chromophores: Ehrenfest, surface hopping, and multiconfigurational Ehrenfest with ab initio multiple cloning (MCE-AIMC). These approaches are implemented in the NEXMD software, which features a common computational chemistry model. The resulting comparisons reveal the method performance for population relaxation and coherent vibronic dynamics. Finally, we study the numerical convergence of MCE-AIMC algorithms by considering the number of trajectories, cloning thresholds, and Gaussian wavepacket width. Our results provide helpful reference data for selecting an optimal methodology for simulating excited-state molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Poincare recurrence and spectral cascades in three-dimensional quantum turbulence

The time evolution of the ground state wave function of a zero-temperature Bose-Einstein condensate (BEC) gas is well described by the Hamiltonian Gross-Pitaevskii (GP) equation. Using a set of appropriately interleaved unitary collision-stream operators, a qubit lattice gas algorithm is devised, which on taking moments, recovers the Gross-Pitaevskii (GP) equation under diffusion ordering (time scales as length{sup 2}). Unexpectedly, there is a class of initial states whose Poincare recurrence time is extremely short and which, as the grid resolution is increased, scales with diffusion ordering (and not as length{sup 3}). The spectral results of J. Yepez et al.[Phys. Rev. Lett. 103, 084501 (2009).] for quantum turbulence are revised and it is found that it is the compressible kinetic energy spectrum that exhibits three distinct spectral regions: a small-k classical-like Kolmogorov k{sup -5/3}, a steep semiclassical cascade region, and a large-k quantum vortex spectrum k{sup -3}. For most evolution times the incompressible kinetic energy spectrum exhibits a somewhat robust quantum vortex spectrum of k{sup -3} for an extended range in k with a k{sup -3.4} spectrum for intermediate k. For linear vortices of winding number 1 there is an intermittent loss of the quantum vortex cascade with its signature seen in the time evolution of the kinetic energy E{sub kin}(t), the loss of the quantum vortex k{sup -3} spectrum in the incompressible kinetic energy spectrum as well as the minimalization of the vortex core isosurfaces that would totally inhibit any Kelvin wave vortex cascade. In the time intervals around these intermittencies the incompressible kinetic energy also exhibits a multicascade spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Light-Front Holographic QCD

The relation between the hadronic short-distance constituent quark and gluon particle limit and the long-range confining domain is yet one of the most challenging aspects of particle physics due to the strong coupling nature of Quantum Chromodynamics, the fundamental theory of the strong interactions. The central question is how one can compute hadronic properties from first principles; i.e., directly from the QCD Lagrangian. The most successful theoretical approach thus far has been to quantize QCD on discrete lattices in Euclidean space-time. Lattice numerical results follow from computation of frame-dependent moments of distributions in Euclidean space and dynamical observables in Minkowski spacetime, such as the time-like hadronic form factors, are not amenable to Euclidean lattice computations. The Dyson-Schwinger methods have led to many important insights, such as the infrared fixed point behavior of the strong coupling constant, but in practice, the analyses are limited to ladder approximation in Landau gauge. Baryon spectroscopy and the excitation dynamics of nucleon resonances encoded in the nucleon transition form factors can provide fundamental insight into the strong-coupling dynamics of QCD. New theoretical tools are thus of primary interest for the interpretation of the results expected at the new mass scale and kinematic regions accessible to the JLab 12 GeV Upgrade Project. The AdS/CFT correspondence between gravity or string theory on a higher-dimensional anti-de Sitter (AdS) space and conformal field theories in physical space-time has led to a semiclassical approximation for strongly-coupled QCD, which provides physical insights into its nonperturbative dynamics. The correspondence is holographic in the sense that it determines a duality between theories in different number of space-time dimensions. This geometric approach leads in fact to a simple analytical and phenomenologically compelling nonperturbative approximation to the full light-front QCD Hamiltonian 'Light-Front Holography'. Light-Front Holography is in fact one of the most remarkable features of the AdS/CFT correspondence. The Hamiltonian equation of motion in the light-front (LF) is frame independent and has a structure similar to eigenmode equations in AdS space. This makes a direct connection of QCD with AdS/CFT methods possible. Remarkably, the AdS equations correspond to the kinetic energy terms of the partons inside a hadron, whereas the interaction terms build confinement and correspond to the truncation of AdS space in an effective dual gravity approximation. One can also study the gauge/gravity duality starting from the bound-state structure of hadrons in QCD quantized in the light-front. The LF Lorentz-invariant Hamiltonian equation for the relativistic bound-state system is P{sub {mu}}P{sup {mu}}|{psi}(P)> = (P{sup +}P{sup -} - P{sub {perpendicular}}{sup 2})|{psi}(P)> = M{sup 2}|{psi}(P)>, P{sup {+-}} = P{sup 0} {+-} P{sup 3}, where the LF time evolution operator P{sup -} is determined canonically from the QCD Lagrangian. To a first semiclassical approximation, where quantum loops and quark masses are not included, this leads to a LF Hamiltonian equation which describes the bound-state dynamics of light hadrons in terms of an invariant impact variable {zeta} which measures the separation of the partons within the hadron at equal light-front time {tau} = x{sup 0} + x{sup 3}. This allows us to identify the holographic variable z in AdS space with an impact variable {zeta}. The resulting Lorentz-invariant Schroedinger equation for general spin incorporates color confinement and is systematically improvable. Light-front holographic methods were originally introduced by matching the electromagnetic current matrix elements in AdS space with the corresponding expression using LF theory in physical space time. It was also shown that one obtains identical holographic mapping using the matrix elements of the energy-momentum tensor by perturbing the AdS metric around its static solution. A gravity dual to QCD is not known, but the mechanisms of confinement can be incorporated in the gauge/gravity correspondence by modifying the AdS geometry in the large infrared (IR) domain z {approx} 1 = {Lambda}{sub QCD}, which also sets the scale of the strong interactions. In this simplified approach we consider the propagation of hadronic modes in a fixed effective gravitational background asymptotic to AdS space, which encodes salient properties of the QCD dual theory, such as the ultraviolet (UV) conformal limit at the AdS boundary, as well as modifications of the background geometry in the large z IR region to describe confinement. The modified theory generates the point-like hard behavior expected from QCD, instead of the soft behavior characteristic of extended objects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Semiclassical gravitational effects on the gravitational lensing in the spacetime of topological defects

The theory of gravitational lensing has revealed many generic and fundamental properties of compact objects like black holes and wormholes. In this article, we utilize a recent formulation to compute the quantum effects on the deflection angle of a light ray, namely, the Gauss–Bonnet theorem (GBT) to explore the semiclassical gravitational effects in the spacetime of a point-like global monopole and a cosmic string. Previously, the Gauss–Bonnet theorem (Gibbons and Werner, 2008) was proposed as an alternative way to compute the deflection angle of light in a static, spherically symmetric and asymptotically flat spacetime. In the present article we have used the celebrated GBT that applied to the optical metric as well as the geodesic method in computing the deflection angle. Interestingly one can observe that we have found an exact result between GBT and the standard approach up to the third-order contributions terms by modifying the domain of integration for cosmic string and global monopole deflection angles. Finally we have considered the time delay in the cosmic string/global monopole spacetime and found that the delay in time is proportional to the linear mass density of the cosmic string and global monopole parameter, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Impact of field-induced quantum confinement on the onset of tunneling field-effect transistors: Experimental verification

The Tunneling Field-Effect Transistor (TFET) is a promising device for future low-power logic. Its performance is often predicted using semiclassical simulations, but there is usually a large discrepancy with experimental results. An important reason is that Field-Induced Quantum Confinement (FIQC) is neglected. Quantum mechanical simulations show FIQC delays the onset of Band-To-Band Tunneling (BTBT) with hundreds of millivolts in the promising line-TFET configuration. In this letter, we provide experimental verification of this delayed onset. We accomplish this by developing a method where line-TFET are modeled using highly doped MOS capacitors (MOS-CAP). Using capacitance-voltage measurements, we demonstrate AC inversion by BTBT, which was so far unobserved in MOS-CAP. Good agreement is shown between the experimentally obtained BTBT onset and quantum mechanical predictions, proving the need to include FIQC in all TFET simulations. Finally, we show that highly doped MOS-CAP is promising for characterization of traps deep into the conduction band.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Variational mixed quantum/semiclassical simulation of dihalogen guest and rare-gas solid host dynamics

A variational mixed quantum-semiclassical theory for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium is developed, tested, and used to simulate the temporal evolution of nonstationary states of the internal molecular and surrounding medium degrees of freedom. In this theory, termed the Fixed Vibrational Basis/Gaussian Bath (FVB/GB) method, the system is treated fully quantum mechanically while Gaussian wave packets are used for the bath degrees of freedom. An approximate time-dependent wave function of the entire model is obtained instead of just a reduced system density matrix, so the theory enables the analysis of the entangled system and bath dynamics that ensues following initial displacement of the internal-molecular (system) coordinate from its equilibrium position. The norm- and energy-conserving properties of the propagation of our trial wave function are natural consequences of the Dirac-Frenkel-McLachlan variational principle. The variational approach also stabilizes the time evolution in comparison to the same ansatz propagated under a previously employed locally quadratic approximation to the bath potential and system-bath interaction terms in the bath-parameter equations of motion. Dynamics calculations are carried out for molecular iodine in a 2D krypton lattice that reveal both the time-course of vibrational decoherence and the details of host-atom motion accompanying energy dissipation and dephasing. This work sets the stage for the comprehensive simulation of ultrafast time-resolved optical experiments on small molecules in low-temperature solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Nonequilibrium dynamics of superconductivity in the attractive Hubbard model

We present a framework of semiclassical superconductivity (SC) dynamics that properly includes effects of spatial fluctuations for the attractive Hubbard model. We consider both coherent and adiabatic limits. To model the coherent SC dynamics, we develop a real-space von Neumann equation based on the time-dependent Hartree-Fock-Bogoliubov theory. Applying our method to interaction quenches in the negative- U Hubbard model, we show that the relaxation of SC order at weak coupling is dominated by Landau-damping. At strong coupling, we find a two-stage relaxation of the pairing field: a collapse of the synchronized oscillation of Cooper pairs due to spatial inhomogeneity, followed by a slow relaxation to a quasistationary state. SC dynamics in the adiabatic limit is described by a quantum Landau-Lifshitz equation with Ginzburg-Landau relaxation. Numerical simulations of the pump-probe process show that long-time recovery of the pairing field is dominated by defect dynamics. Here, our results demonstrate the important role of spatial fluctuations in both limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Harnessing complexity: Nonlinear optical phenomena in L-shapes, nanocrescents, and split-ring resonators

Here, we conduct systematic studies of the optical characteristics of plasmonic nanoparticles that exhibit C 2v symmetry. In particular, we analyze three distinct geometric configurations: an L-type shape, a crescent, and a split-ring resonator shaped like the Greek letter π. Optical properties are examined using the finite-difference time-domain method. It is demonstrated that all three shapes exhibit two prominent plasmon modes associated with the two axes of symmetry. This is in addition to a wide range of resonances observed at high frequencies corresponding to quadrupole modes and peaks due to sharp corners. Next, to facilitate nonlinear analysis, we employ a semiclassical hydrodynamic model, where the electron pressure term is explicitly accounted for. This model goes beyond the standard Drude description and enables capturing nonlocal and nonlinear effects. Employing this model enables us to rigorously examine the second-order angular resolved nonlinear optical response of these nanoparticles in each of the three configurations. Two pumping regimes are considered, namely, continuous wave (CW) and pulsed excitations. For CW pumping, we explore the properties of the second harmonic generation (SHG). Polarization and angle-resolved SHG spectra are obtained, revealing strong dependence on the nanoparticle geometry and incident wave polarization. The C 2v symmetry is shown to play a key role in determining the polarization states and selection rules of the SHG signal. For pulsed excitations, we discuss the phenomenon of broadband terahertz (THz) generation induced by the difference-frequency generation . It is shown that the THz emission spectra exhibit unique features attributed to the plasmonic resonances and symmetry of the nanoparticles. The polarization of the generated THz waves is also examined, revealing interesting patterns tied to the nanoparticle geometry. To gain deeper insight, we propose an analytical theory that agrees very well with the numerical experiments. The theory shows that the physical origin of the THz radiation is the mixing of various frequency components of the fundamental pulse by the second-order nonlinear susceptibility. An expression for the far-field THz intensity is derived in terms of the incident pulse parameters and the nonlinear response tensor of the nanoparticle. The results presented in this work offer new insights into the linear and nonlinear optical properties of nanoparticles with C 2v symmetry. The demonstrated strong SHG response and efficient broadband THz generation hold great promise for applications in nonlinear spectroscopy, nanophotonics, and optoelectronics. The proposed theoretical framework also provides a valuable tool for understanding and predicting the nonlinear behavior of other related nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

Collisional excitation of the highly excited hydrogen atoms in the dipole form of the semiclassical impact parameter and Born approximations

Expressions for the excitation cross section of the highly excited states of the hydrogenlike atoms by fast charged particles have been derived in the dipole approximation of the semiclassical impact parameter and the Born approximations, making use of a formula for the asymptotic expansion of the oscillator strength of the hydrogenlike atoms given by Menzel. When only the leading term in the asymptotic expansion is retained, the expression for the cross section becomes identical to the expression obtained by the method of the classical collision and correspondence principle given by Percival and Richards. Comparisons are made between the Bethe coefficients obtained here and the Bethe coefficients of the Born approximation for transitions where the Born calculation is available. Satisfactory agreement is obtained only for n yields n + 1 transitions, with n the principal quantum number of the excited state.

Omidvar, K.↗
DOE OSTI2016

Derivation of instanton rate theory from first principles

Instanton rate theory is used to study tunneling events in a wide range of systems including low-temperature chemical reactions. Despite many successful applications, the method has never been obtained from first principles, relying instead on the “Im F” premise. In this paper, the same expression for the rate of barrier penetration at finite temperature is rederived from quantum scattering theory [W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983)] using a semiclassical Green’s function formalism. This justifies the instanton approach and provides a route to deriving the rate of other processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Charge-impact excitation of the highly excited hydrogen atoms in the dipole form of the semiclassical impact-parameter and Born approximations.

Derivation of expressions for the excitation cross section in the dipole approximation of the semiclassical impact parameter and the Born approximations, making use of a formula given by Menzel (1968, 1969) for the asymptotic expansion of the oscillator strength of the hydrogen-like atoms. When only the leading term in the asymptotic expansion is retained, the expression for the cross section becomes identical with the expression obtained by the method of the classical collision and correspondence principle given by Percival and Richards (1970). Comparisons are made between the Bethe coefficients obtained by the author and the Bethe coefficients of the Born approximation for transitions where the Born calculation is available. Satisfactory agreement is obtained only for n yields n + 1 transitions, where n is the principal quantum number of the excited state.

Omidvar, K.↗
DOE OSTI2021

Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory

Although sometimes derided as “weak” interactions, non-covalent forces play a critical role in ligand binding and crystal packing and in determining the conformational landscape of flexible molecules. Symmetry-adapted perturbation theory (SAPT) provides a framework for accurate ab initio calculation of intermolecular interactions and furnishes a natural decomposition of the interaction energy into physically meaningful components: semiclassical electrostatics (rigorously obtained from monomer charge densities), Pauli or steric repulsion, induction (including both polarization and charge transfer), and dispersion. This decomposition helps to foster deeper understanding of non-covalent interactions and can be used to construct transferable, physics-based force fields. Separability of the SAPT interaction energy also provides the flexibility to construct composite methods, a feature that we exploit to improve the description of dispersion interactions. Furthermore, these are challenging to describe accurately because they arise from nonlocal electron correlation effects that appear for the first time at second order in perturbation theory but are not quantitatively described at that level.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Analytical study of bound states in graphene nanoribbons and carbon nanotubes: The variable phase method and the relativistic Levinson theorem

The problem of localized states in 1D systems with a relativistic spectrum, namely, graphene stripes and carbon nanotubes, is studied analytically. The bound state as a superposition of two chiral states is completely described by their relative phase, which is the foundation of the variable phase method (VPM) developed herein. Based on our VPM, we formulate and prove the relativistic Levinson theorem. The problem of bound states can be reduced to the analysis of closed trajectories of some vector field. Remarkably, the Levinson theorem appears as the Poincaré index theorem for these closed trajectories. The VPM equation is also reduced to the nonrelativistic and semiclassical limits. The limit of a small momentum p{sub y} of transverse quantization is applicable to an arbitrary integrable potential. In this case, a single confined mode is predicted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Semiclassical solitons in strongly correlated systems of ultracold bosonic atoms in optical lattices

Highlights: > Dynamics of their formation in strongly correlated systems of ultracold bosonic atoms in optical lattices. > Regime of very strong interactions between atoms, the so-called hard core bosons regime. > Character of soliton excitations is dramatically different from the usual Gross-Pitaevskii regime. - Abstract: We investigate theoretically soliton excitations and dynamics of their formation in strongly correlated systems of ultracold bosonic atoms in two and three dimensional optical lattices. We derive equations of nonlinear hydrodynamics in the regime of strong interactions and incommensurate fillings, when atoms can be treated as hard core bosons. When parameters change in one direction only we obtain Korteweg-de Vries type equation away from half-filling and modified KdV equation at half-filling. We apply this general analysis to a problem of the decay of the density step. We consider stability of one dimensional solutions to transverse fluctuations. Our results are also relevant for understanding nonequilibrium dynamics of lattice spin models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2001

Nano-Transistor Modeling: Two Dimensional Green's Function Method

Two quantum mechanical effects that impact the operation of nanoscale transistors are inversion layer energy quantization and ballistic transport. While the qualitative effects of these features are reasonably understood, a comprehensive study of device physics in two dimensions is lacking. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL (Drain Induced Barrier Lowering), and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI).

Svizhenko, Alexei↗
DOE OSTI2012

AdS/QCD and Applications of Light-Front Holography

Light-Front Holography leads to a rigorous connection between hadronic amplitudes in a higher dimensional anti-de Sitter (AdS) space and frame-independent light-front wavefunctions of hadrons in 3 + 1 physical space-time, thus providing a compelling physical interpretation of the AdS/CFT correspondence principle and AdS/QCD, a useful framework which describes the correspondence between theories in a modified AdS5 background and confining field theories in physical space-time. To a first semiclassical approximation, where quantum loops and quark masses are not included, this approach leads to a single-variable light-front Schroedinger equation which determines the eigenspectrum and the light-front wavefunctions of hadrons for general spin and orbital angular momentum. The coordinate z in AdS space is uniquely identified with a Lorentz-invariant coordinate {zeta} which measures the separation of the constituents within a hadron at equal light-front time. The internal structure of hadrons is explicitly introduced and the angular momentum of the constituents plays a key role. We give an overview of the light-front holographic approach to strongly coupled QCD. In particular, we study the photon-to-meson transition form factors (TFFs) F{sub M{gamma}}(Q{sup 2}) for {gamma}{gamma}* {yields} M using light-front holographic methods. The results for the TFFs for the {eta} and {eta}' mesons are also presented. Some novel features of QCD are discussed, including the consequences of confinement for quark and gluon condensates. A method for computing the hadronization of quark and gluon jets at the amplitude level is outlined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗