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Results for “Consistent Quantum Theory”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Experimental and Theoretical Study of Azimuth Angle and Polarization Dependences of Sum-Frequency-Generation Vibrational Spectral Features of Uniaxially Aligned Cellulose Crystals

Comprehensive interpretation of vibrational sum-frequency-generation (SFG) spectroscopic features of SFG-active nanodomains interspersed in amorphous bulk requires the knowledge of nonlinear susceptibility, χ ijk (2) , of the SFG-active phase as a function of its spatial arrangement in the bulk as well as the polarizations of the probe lights. Our work reports the full analysis of the azimuth angle and polarization dependence of SFG signals from a control sample consisting of uniaxially aligned cellulose Iβ crystals. The χ ijk (2) terms of cellulose were estimated from quantum mechanics calculations using time-dependent density functional theory (TD-DFT), and a simple structural model was built with truncated glucose dimers. The theoretical azimuth angle and polarization dependences of characteristic CH/CH 2 and OH stretch modes of cellulose were compared with the experimentally observed trends. These comparisons revealed that the relative polarity of crystallites within the SFG coherence length, the random quasi phase-matching of polycrystalline domains, and the preferential packing of crystallites in the bulk play important roles governing the spectral features. Compared to that of small molecules, the difference between chiral and achiral responses in SFG spectra is more difficult to confirm because of the inhomogeneous distribution of crystallites in the bulk sample.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Quantum Entanglement and Quantum Discord in Gaussian Open Systems

In the framework of the theory of open systems based on completely positive quantum dynamical semigroups, we give a description of the continuous-variable quantum entanglement and quantum discord for a system consisting of two noninteracting modes embedded in a thermal environment. Entanglement and discord are used to quantify the quantum correlations of the system. For all values of the temperature of the thermal reservoir, an initial separable Gaussian state remains separable for all times. In the case of an entangled initial Gaussian state, entanglement suppression (entanglement sudden death) takes place for non-zero temperatures of the environment. Only for a zero temperature of the thermal bath the initial entangled state remains entangled for finite times. We analyze the time evolution of the Gaussian quantum discord, which is a measure of all quantum correlations in the bipartite state, including entanglement, and show that quantum discord decays asymptotically in time under the effect of the thermal bath.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency, especially for heterogeneous systems of large size. We introduce a new approach, called projected DMET (p-DMET), which achieves self-consistency without needing to optimize the correlation potential. We demonstrate the performance of p-DMET on the two-dimensional Hubbard model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Hadron production cross-sections at relativistic energies with large phase-space coverage - Paper 39

Accurate measurements of soft particle production in hadronic interactions at relativistic energies have long been an experimental challenge, in particular when the measurement is over a large final state phase-space, and when multiple combinations of beam and targets are investigated. Lacking quantitative predictions from the fundamental theory of quantum chromo-dynamics (QCD) in the non-perturbative sector, the study of soft hadronic physics needs to rely on precise, self-consistent, high-statistics data sets with full phase-space coverage and low systematic errors. Phenomenological models of particle production in hadronic collisions need such data to constrain their parameters, and possibly to discriminate among the underlying features of these models. In this article the 'soft' physics refers to production of particles with transverse momenta, pT, below 2 GeV/c, which comprises over 99% of the total production cross-section. It is also known as 'bulk' particle production, or the 'underlying event' in reference to the background of hard processes, particles produced with much larger transverse momentum which are usually described in the framework of perturbative QCD. Improving these models is of interest of the Radiation Protection and Shielding Division (RPSD) community, as well as the availability of accurate data with large phase space coverage. The NA49 collaboration has published new, high precision, and comprehensive sets of inclusive meson and baryon cross sections in p+p and p+C interactions over most of the available phase space with comparisons to past experimental results. The corresponding physics analysis presents a model-independent approach to soft hadronic physics and constitutes a novel approach to exploration of this non-perturbative sector of QCD. The precision study of p+A interactions may allow for differentiation between assumptions underlying different microscopic models of bulk particle production in relativistic hadronic collisions, and thus aid model development. The final data on inclusive particle production including the invariant double differential cross sections, the transversely integrated yields, and the developed interpolations, along with the published papers and other documents relevant to this work are conveniently available. (author)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Loop corrections in Minkowski spacetime away from equilibrium. Part II. Finite-time results

Loop corrections to finite-time correlation functions in quantum field theories away from equilibrium can be calculated using the in-in path integral approach. In this paper, we calculate the unequal-time two-point correlator for different massless self-interacting scalar quantum field theories on a Minkowski background, starting the field evolution at an arbitrary initial time. We find the counterterms that need to be added to UV-renormalize the result, including usual in-out counterterms in the dynamics and additional initial state counterterms that are required to cancel all UV divergences. We find that the late-time limit of the renormalized correlation function exhibits a linear or logarithmic growth in time, depending on whether the interaction strength is dimension-one or dimensionless, respectively. The late-time correlations match those obtained in our companion paper and, as shown there, the divergences do not indicate a real IR issue, consistent with what one would expect in Minkowski.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Metastring theory and modular space-time

String theory is canonically accompanied with a space-time interpretation which determines S-matrix-like observables, and connects to the standard physics at low energies in the guise of local effective field theory. Recently, we have introduced a reformulation of string theory which does not rely on an a priori space-time interpretation or a pre-assumption of locality. This metastring theory is formulated in such a way that stringy symmetries (such as T-duality) are realized linearly. In this paper, we study metastring theory on a flat background and develop a variety of technical and interpretational ideas. These include a formulation of the moduli space of Lorentzian worldsheets, a careful study of the symplectic structure and consequently consistent closed and open boundary conditions, and the string spectrum and operator algebra. What emerges from these studies is a new quantum notion of space-time that we refer to as a quantum Lagrangian or equivalently a modular space-time. This concept embodies the standard tenets of quantum theory and implements in a precise way a notion of relative locality. The usual string backgrounds (non-compact space-time along with some toroidally compactified spatial directions) are obtained from modular space-time by a limiting procedure that can be thought of as a correspondence limit.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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 OSTI2011

Theory of resonance fluorescence from a solid-state cavity QED system: Effects of pure dephasing

We theoretically analyze the resonance fluorescence of a solid-state cavity quantum electrodynamics (QED) system that consists of a quantum dot and a cavity. We clarify the effects of pure dephasing by investigating the elastic and inelastic scattering probabilities, the fluorescence power spectrum, and the energy exchange with the environment. Pure dephasing interactions with the environment both enhance nonresonant coupling between the dot and the cavity and enable the pump light to continuously absorb energy from the environment under appropriate conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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↗