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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Where Lies the Quantumness Behind Detecting Electromagnetic Waves for Frequencies from Infrared and Up?

The synthesis of Newtonian concept of corpuscles during emission with Huygens’ concept of secondary-wavelets during propagation implies that all EM radiations from quantized atoms and molecules are released as discrete amount of energies. However, they propagate out as time-finite Maxwellian light pulses. Huygens also underscored that his secondary wavelets keep propagating as independent pulses in the absence of any interacting medium, or until intercepted by an interface with a medium or a detector. Then we use the Superposition Principle and the coherence theory to derive Einstein’s photoelectric equation by summing innumerable random time-finite pulses. This process driven approach should yield the characteristic statistical variations of photoelectron current pulses, as generated by photodetectors for different kinds of light sources. Lamb & Scully originally proposed this semiclassical approach without assuming that light actually consists of time finite pulses. The quantumness remains confined within the excitation and de-excitations processes in the material particles.

Electromagnetic Waves↗
DOE OSTI2014

A segmented multi-loop antenna for selective excitation of azimuthal mode number in a helicon plasma source

A flat type, segmented multi-loop antenna was developed in the Tokai Helicon Device, built for producing high-density helicon plasma, with a diameter of 20 cm and an axial length of 100 cm. This antenna, composed of azimuthally splitting segments located on four different radial positions, i.e., r = 2.8, 4.8, 6.8, and 8.8 cm, can excite the azimuthal mode number m of 0, ±1, and ±2 by a proper choice of antenna feeder parts just on the rear side of the antenna. Power dependencies of the electron density n{sub e} were investigated with a radio frequency (rf) power less than 3 kW (excitation frequency ranged from 8 to 20 MHz) by the use of various types of antenna segments, and n{sub e} up to ∼5 × 10{sup 12} cm{sup −3} was obtained after the density jump from inductively coupled plasma to helicon discharges. Radial density profiles of m = 0 and ±1 modes with low and high rf powers were measured. For the cases of these modes after the density jump, the excited mode structures derived from the magnetic probe measurements were consistent with those expected from theory on helicon waves excited in the plasma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Recent Development on O(+) - O Collision Frequency and Ionosphere-Thermosphere Coupling

The collision frequency between an oxygen atom and its singly charged ion controls the momentum transfer between the ionosphere and the thermosphere. There has been a long standing discrepancy, extending over a decade, between the theoretical and empirical determination of this frequency: the empirical value of this frequency exceeded the theoretical value by a factor of 1.7. Recent improvements in theory were obtained by using accurate oxygen ion-oxygen atom potential energy curves, and partial wave quantum mechanical calculations. We now have applied three independent statistical methods to the observational data, obtained at the MIT/Millstone Hill Observatory, consisting of two sets A and B. These methods give results consistent with each other, and together with the recent theoretical improvements, bring the ratio close to unity, as it should be. The three statistical methods lead to an average for the ratio of the empirical to the theoretical values equal to 0.98, with an uncertainty of +/-8%, resolving the old discrepancy between theory and observation. The Hines statistics, and the lognormal distribution statistics, both give lower and upper bounds for the Set A equal to 0.89 and 1.02, respectively. The related bounds for the Set B are 1.06 and 1.17. The average values of these bounds thus bracket the ideal value of the ratio which should be equal to unity. The main source of uncertainties are errors in the profile of the oxygen atom density, which is of the order of 11%. An alternative method to find the oxygen atom density is being suggested.

Omidvar, K.↗
DOE OSTI2015

Communication: Towards ab initio self-energy embedding theory in quantum chemistry

The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET, the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this paper, we report an extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems. The self-consistent second-order Green’s function method is used to describe the non-local correlations, while the full configuration interaction method is carried out to capture strong correlation within the active space. Using few proof-of-concept examples, we show that SEET yields results of comparable quality to n-electron valence state second-order perturbation theory with the same active space, and furthermore, the full active space can be split into smaller active spaces without further implementation. Moreover, SEET avoids intruder states and does not require any high-order reduced density matrices. These advantages show that SEET is a promising method to describe physical and chemical properties of challenging molecules requiring large active spaces.

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

Coherent elastic neutrino-nucleus scattering on Ar 40 from first principles

Coherent elastic neutrino scattering on the 40 Ar nucleus is computed with coupled-cluster theory based on nuclear Hamiltonians inspired by effective field theories of quantum chromodynamics. Our approach is validated by calculating the charge form factor and comparing it to data from electron scattering. We make predictions for the weak form factor, the neutron radius, and the neutron skin and estimate systematic uncertainties. The neutron-skin thickness of 40 Ar is consistent with results from density-functional theory. Precision measurements from coherent elastic neutrino-nucleus scattering could potentially be used to extract these observables and help to constrain nuclear models.

39 ≤ A ≤ 58↗
NASA NTRS2003

Microscopic Modeling of Intersubband Optical Processes in Type II Semiconductor Quantum Wells: Linear Absorption

Linear absorption spectra arising from intersubband transitions in semiconductor quantum well heterostructures are analyzed using quantum kinetic theory by treating correlations to the first order within Hartree-Fock approximation. The resulting intersubband semiconductor Bloch equations take into account extrinsic dephasing contributions, carrier-longitudinal optical phonon interaction and carrier-interface roughness interaction which is considered with Ando s theory. As input for resonance lineshape calculation, a spurious-states-free 8-band kp Hamiltonian is used, in conjunction with the envelop function approximation, to compute self-consistently the energy subband structure of electrons in type II InAs/AlSb single quantum well structures. We demonstrate the interplay of nonparabolicity and many-body effects in the mid-infrared frequency range for such heterostructures.

Li, Jian-Zhong↗
DOE OSTI2015

On the order-disorder transition of compressible diblock copolymer melts

We performed both the fast off-lattice Monte Carlo simulations of symmetric diblock copolymers (DBC) in an isothermal-isobaric ensemble and the self-consistent field calculations of asymmetric DBC to properly determine the order-disorder transition (ODT) of a model system of compressible DBC melts used in the literature when it is a first-order phase transition, and studied for the first time the co-existence of the two phases at ODT. We found that the co-existing region is quite small and decreases as the system becomes less compressible, which justifies the previous ODT results obtained by equating the Helmholtz free energy per chain of the two phases. We also found that for the most compressible system where there is no repulsion between the same type of segments, the self-consistent field theory predicts that ODT is a second-order phase transition even for asymmetric DBC melts due to its mean-field approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Dynamical correlation effects on structure factor of spin-polarized two-dimensional electron gas

We report a theoretical study on static density structure factor S(q) of a spin-polarized two-dimensional electron gas over a wide range of electron number density r{sub s}. The electron correlations are treated within the dynamical version of the self-consistent mean-field theory of Singwi, Tosi, Land, and Sjolander, the so-called qSTLS approach. The calculated S(q) exhibits almost perfect agreement with the quantum Monte Carlo simulation data at r{sub s}=1. However, the extent of agreement somewhat diminishes with increasing r{sub s}, particularly for q around 2k{sub F}. Seen in conjunction with the success of qSTLS theory in dealing with correlations in the unpolarized phase, our study suggests that the otherwise celebrated qSTLS theory is not that good in treating the like-spin correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10 9 on a laptop to 10 12 determinants on a supercomputer

Despite the power and flexibility of configuration interaction (CI) based methods in computational chemistry, their broader application is limited by an exponential increase in both computational and storage requirements, particularly due to the substantial memory needed for excitation lists that are crucial for scalable parallel computing. Here, the objective of this work is to develop a new CI framework, namely, the small tensor product distributed active space (STP-DAS) framework, aimed at drastically reducing memory demands for extensive CI calculations on individual workstations or laptops, while simultaneously enhancing scalability for extensive parallel computing. Moreover, the STP-DAS framework can support various CI-based techniques, such as complete active space (CAS), restricted active space, generalized active space, multireference CI, and multireference perturbation theory, applicable to both relativistic (two- and four-component) and non-relativistic theories, thus extending the utility of CI methods in computational research. We conducted benchmark studies on a supercomputer to evaluate the storage needs, parallel scalability, and communication downtime using a realistic exact-two-component CASCI (X2C-CASCI) approach, covering a range of determinants from 10 9 to 10 12 . Additionally, we performed large X2C-CASCI calculations on a single laptop and examined how the STP-DAS partitioning affects performance.

Complete-active space self-consistent field↗
DOE OSTI2021

Neutrino-assisted early dark energy: theory and cosmology

Abstract The tension between measurements of the Hubble constant obtained at different redshifts may provide a hint of new physics active in the relatively early universe, around the epoch of matter-radiation equality. A leading paradigm to resolve the tension is a period of early dark energy, in which a scalar field contributes a subdominant part of the energy budget of the universe at this time. This scenario faces significant fine-tuning problems which can be ameliorated by a non-trivial coupling of the scalar to the standard model neutrinos. These become non-relativistic close to the time of matter-radiation equality, resulting in an energy injection into the scalar that kick-starts the early dark energy phase, explaining its coincidence with this seemingly unrelated epoch. We present a minimal version of this neutrino-assisted early dark energy model, and perform a detailed analysis of its predictions and theoretical constraints. We consider both particle physics constraints — that the model constitute a well-behaved effective field theory for which the quantum corrections are under control, so that the relevant predictions are within its regime of validity — and the constraints provided by requiring a consistent cosmological evolution from early through to late times. Our work paves the way for testing this scenario using cosmological data sets.

Astronomy & Astrophysics↗
DOE OSTI2018

Particle-hole symmetry and composite fermions in fractional quantum Hall states

We study fractional quantum Hall states at filling fractions in the Jain sequences using the framework of composite Dirac fermions. Synthesizing previous work, we write down an effective field theory consistent with all symmetry requirements, including Galilean invariance and particle-hole symmetry. Employing a Fermi liquid description, we demonstrate the appearance of the Girvin-Macdonlald-Platzman algebra and compute the dispersion relation of neutral excitations and various response functions. Our results satisfy requirements of particle-hole symmetry. We show that while the dispersion relation obtained from the HLR theory is particle-hole symmetric, correlation functions obtained from HLR are not. The results of the Dirac theory are shown to be consistent with the Haldane bound on the projected structure factor, while those of the HLR theory violate it.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Purification of mixed states with closed timelike curve is not possible

In ordinary quantum theory, any mixed state can be purified in an enlarged Hilbert space by adding an ancillary system. The purified state does not depend on the state of any extraneous system with which the mixed state is going to interact or on the physical interaction. Here, we prove that it is not possible to purify a mixed state that traverses a closed timelike curve (CTC) and is allowed to interact in a consistent way with a causality-respecting (CR) quantum system in the same manner. In other words, if a CTC quantum system with a mixed state has to undergo an arbitrary interaction with an arbitrary CR system then it has to be in a ''proper'' mixture, as it cannot be regarded as a subsystem of a pure entangled state. Thus, in general for arbitrary interactions between CR and CTC systems, there is no universal purification by embedding in a larger Hilbert space for mixed states with CTCs. This shows that in quantum theory with CTCs there can exist proper and improper mixtures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Flow induced migration in polymer melts – Theory and simulation

Flow induced migration, whereby polymer melts are fractionated by molecular weight across a flow field, represents a significant complication in the processing of polymer melts. Despite its long history, such phenomena remain relatively poorly understood. Here a simple analytical theory is presented which predicts the phenomena based on well-established principles of non-equilibrium thermodynamics. It is unambiguously shown that for purely viscous materials, a gradient in shear rate is needed to drive migration; for purely viscometric flows no migration is expected. Molecular scale simulations of flow migration effects in dense polymer melts are also presented. In shear flow the melts exhibit similar behavior as the quiescent case; a constant shear rate across the gap does not induce chain length based migration. In comparison, parabolic flow causes profound migration for both unentangled and entangled melts. These findings are consistent with the analytical theory. The picture that emerges is consistent with flow induced migration mechanisms predominating over competing chain degradation mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Synchronizability of random rectangular graphs

Random rectangular graphs (RRGs) represent a generalization of the random geometric graphs in which the nodes are embedded into hyperrectangles instead of on hypercubes. The synchronizability of RRG model is studied. Both upper and lower bounds of the eigenratio of the network Laplacian matrix are determined analytically. It is proven that as the rectangular network is more elongated, the network becomes harder to synchronize. The synchronization processing behavior of a RRG network of chaotic Lorenz system nodes is numerically investigated, showing complete consistence with the theoretical results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

Tunable superlattice p-i-n photodetectors: Characteristics, theory, and applications

Extended measurements and theory on the recently developed monolithic wavelength demultiplexer consisting of voltage-tunable superlattice p-i-n photodetectors in a waveguide configuration are discussed. It is shown that the device is able to demultiplex and detect two optical signals with a wavelength separation of 20 nm directly into different electrical channels at a data rate of 1 Gb/s and with a crosstalk attenuation varying between 20 and 28 dB, depending on the polarization. The minimum acceptable crosstalk attenuation at a data rate of 100 Mb/s is determined to be 10 dB. The feasibility of using the device as a polarization angle sensor for linearly polarized light is also demonstrated. A theory for the emission of photogenerated carriers out of the quantum wells is included, since this is potentially a speed limiting mechanism in these detectors. It is shown that a theory of thermally assisted tunneling by polar optical phonon interaction is able to predict emission times consistent with the observed temporal response.

Larsson, Anders↗
DOE OSTI2019

Fluctuations and magnetoresistance oscillations near the half-filled Landau level

We study theoretically the magnetoresistance oscillations near a half-filled lowest Landau level (ν = 1/2) that result from the presence of a periodic one-dimensional electrostatic potential. In this work, we use the Dirac composite fermion theory of Son, where the ν = 1/2 state is described by a (2 + 1)-dimensional theory of quantum electrodynamics. We extend previous work that studied these oscillations in the mean-field limit by considering the effects of gauge-field fluctuations within a large flavor approximation. A self-consistent analysis of the resulting Schwinger-Dyson equations suggests that fluctuations dynamically generate a Chern-Simons term for the gauge field and a magnetic field–dependent mass for the Dirac composite fermions away from ν = 1/2. We show how this mass results in a shift of the locations of the oscillation minima that improves the comparison with experiment. The temperature-dependent amplitude of these oscillations may enable an alternative way to measure this mass. This amplitude may also help distinguish the Dirac and Halperin, Lee, and Read composite fermion theories of the half-filled Landau level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗