Engineering Papers⌕ Search

SEARCH · Engineering Papers

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

An Evaluation of Bipolar Junction Transistors as Dosimeter for Megavoltage Electron Beams

Dosimetry is an extremely important field in medical applications of radiation and nowadays, electron beam is a good option for superficial tumor radiotherapy. Normally, the applied dose to the patient both in diagnostic and therapy must be monitored to prevent injuries and ensure the success of the treatment, therefore, we should always look for improving of the dosimetric methods. Accordingly, the aim of this work is about the use of a bipolar junction transistor (BJT) for electron beam dosimetry. After previous studies, such an electronic device can work as a dosimeter when submitted to ionizing radiation of photon beam. Actually, a typical BJT consists of two PN semiconductor junctions resulting in the NPN structure device, for while, and each semiconductor is named as collector (C), base (B) and emitter (E), respectively. Although the transistor effect, which corresponds to the current amplification, be accurately described by the quantum physics, one can utilize a simple concept from the circuit theory: the base current IB (input signal) is amplified by a factor of β resulting in the collector current IC (output signal) at least one hundred times greater the IB. In fact, the BJT is commonly used as a current amplifier with gain β=I{sub C}/I{sub B}, therefore, it was noticed that this parameter is altered when the device is exposed to ionizing radiation. The current gain alteration can be explained by the trap creation and the positive charges build up, beside the degradation of the lattice structure. Then, variations of the gain of irradiated transistors may justify their use as a dosimeter. Actually, the methodology is based on the measurements of the I{sub C} variations whereas I{sub B} is maintained constant. BC846 BJT type was used for dose monitoring from passive-mode measurements: evaluation of its electrical characteristic before and after irradiation procedure. Thus, IC readings were plotted as a function of the applied dose in 6 MeV electron beam from a linear accelerator, Clinac iX. The results show that this new methodology could be an alternative to study the dose in superficial tumors in radiation oncology. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

A numerical model of non-equilibrium thermal plasmas. II. Governing equations

Governing equations and the corresponding physical properties of the plasmas are both prerequisites for studying the fundamental processes in a non-equilibrium thermal plasma system numerically. In this paper, a kinetic derivation of the governing equations used for describing the complicated thermo-electro-magneto-hydrodynamic-chemical coupling effects in non-equilibrium thermal plasmas is presented. This derivation, which is achieved using the Chapman-Enskog method, is completely consistent with the theory of the transport properties reported in the previous paper by the same authors. It is shown, based on this self-consistent theory, that the definitions of the specific heat at constant pressure and the reactive thermal conductivity of two-temperature plasmas are not necessary. The governing equations can be reduced to their counterparts under local thermodynamic equilibrium (LTE) and local chemical equilibrium (LCE) conditions. The general method for the determination of the boundary conditions of the solved variables is also discussed briefly. The two papers establish a self-consistent physical-mathematical model that describes the complicated physical and chemical processes in a thermal plasma system for the cases both in LTE or LCE conditions and under non-equilibrium conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Improving dynamic collision frequencies: Impacts on dynamic structure factors and stopping powers in warm dense matter

Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on models of material response properties, both static and dynamic (frequency-dependent). Here, in this work, we systematically investigate variations in dynamic electron–ion collision frequencies ν(ω) in warm dense matter using data from a self-consistent-field average-atom model. We show that including the full quantum density of states, strong collisions, and inelastic collisions lead to significant changes in ν(ω). These changes result in red shifts and broadening of the plasmon peak in the dynamic structure factor, an effect observable in x-ray Thomson scattering spectra, and modify stopping powers around the Bragg peak. These changes improve the agreement of computationally efficient average-atom models with first-principles time-dependent density functional theory in warm dense aluminum, carbon, and deuterium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Weyl versus conformal invariance in quantum field theory

We argue that conformal invariance in flat spacetime implies Weyl invariance in a general curved background metric for all unitary theories in spacetime dimensions d ≤ 10. We also study possible curvature corrections to the Weyl transformations of operators, and show that these are absent for operators of sufficiently low dimensionality and spin. We find possible ‘anomalous’ Weyl transformations proportional to the Weyl (Cotton) tensor for d > 3 (d = 3). The arguments are based on algebraic consistency conditions similar to the Wess-Zumino consistency conditions that classify possible local anomalies. The arguments can be straightforwardly extended to larger operator dimensions and higher d with additional algebraic complexity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Bohr-like black holes

The idea that black holes (BHs) result in highly excited states representing both the “hydrogen atom” and the “quasi-thermal emission” in quantum gravity is today an intuitive but general conviction. In this paper it will be shown that such an intuitive picture is more than a picture. In fact, we will discuss a model of quantum BH somewhat similar to the historical semi-classical model of the structure of a hydrogen atom introduced by Bohr in 1913. The model is completely consistent with existing results in the literature, starting from the celebrated result of Bekenstein on the area quantization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Near-bandgap optical properties of pseudomorphic GeSn alloys grown by molecular beam epitaxy

We investigated the compositional dependence of the near-bandgap dielectric function and the E{sub 0} critical point in pseudomorphic Ge{sub 1-x}Sn{sub x} alloys grown on Ge (100) substrate by molecular beam epitaxy. The complex dielectric functions were obtained using spectroscopic ellipsometry from 0.5 to 4.5 eV at room temperature. Analogous to the E{sub 1} and E{sub 1}+Δ{sub 1} transitions, a model consisting of the compositional dependence of relaxed alloys along with the strain contribution predicted by the deformation potential theory fully accounts for the observed compositional dependence in pseudomorphic alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanical theory of nonequilibrium coexistence and motility-induced phase separation

Nonequilibrium phase transitions are routinely observed in both natural and synthetic systems. The ubiquity of these transitions highlights the conspicuous absence of a general theory of phase coexistence that is broadly applicable to both nonequilibrium and equilibrium systems. Here, in this study, we present a general mechanical theory for phase separation rooted in ideas explored nearly a half-century ago in the study of inhomogeneous fluids. The core idea is that the mechanical forces within the interface separating two coexisting phases uniquely determine coexistence criteria, regardless of whether a system is in equilibrium or not. We demonstrate the power and utility of this theory by applying it to active Brownian particles, predicting a quantitative phase diagram for motility-induced phase separation in both two and three dimensions. This formulation additionally allows for the prediction of novel interfacial phenomena, such as an increasing interface width while moving deeper into the two-phase region, a uniquely nonequilibrium effect confirmed by computer simulations. The self-consistent determination of bulk phase behavior and interfacial phenomena offered by this mechanical perspective provide a concrete path forward toward a general theory for nonequilibrium phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Defect-driven ferrimagnetism and hidden magnetization in MnBi 2 Te 4

MnBi 2 Te 4 (MBT) materials are promising antiferromagnetic topological insulators in which field-driven ferromagnetism is predicted to cause a transition between axion insulator and Weyl semimetallic states. However, the presence of antiferromagnetic coupling between Mn/Bi antisite defects and the main Mn layer can reduce the low-field magnetization, and it has been shown that such defects are more prevalent in the structurally identical magnetic insulator MnSb 2 Te 4 (MST). We use high-field magnetization measurements to show that the magnetization of MBT and MST occur in stages and full saturation requires fields of ~60 T. As a consequence, the low-field magnetization plateau state in MBT, where many determinations of the quantum anomalous Hall state are studied, actually consists of ferrimagnetic septuple blocks containing both uniform and staggered magnetization components.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

The Aharonov–Bohm effect in scattering theory

The Aharonov–Bohm effect is considered as a scattering event with nonrelativistic charged particles of the wavelength which is less than the transverse size of an impenetrable magnetic vortex. The quasiclassical WKB method is shown to be efficient in solving this scattering problem. We find that the scattering cross section consists of two terms, one describing the classical phenomenon of elastic reflection and another one describing the quantum phenomenon of diffraction; the Aharonov–Bohm effect is manifested as a fringe shift in the diffraction pattern. Both the classical and the quantum phenomena are independent of the choice of a boundary condition at the vortex edge, providing that probability is conserved. We show that a propagation of charged particles can be controlled by altering the flux of a magnetic vortex placed on their way. -- Highlights: •Aharonov–Bohm effect as a scattering event. •Impenetrable magnetic vortex of nonzero transverse size. •Scattering cross section is independent of a self-adjoint extension employed. •Classical phenomenon of elastic reflection and quantum phenomenon of diffraction. •Aharonov–Bohm effect as a fringe shift in the diffraction pattern.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Split kinetic energy method for quantum systems with competing potentials

For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such a kind of problems, we develop a general solution scheme based on a new energy dissection idea. Instead of dividing the potential energy into 'unperturbed' and 'perturbed' terms, a partition of the kinetic energy is performed. By distributing the kinetic energy term in part into each individual potential, the Hamiltonian can be expressed as the sum of the subsystem Hamiltonians with respective competing potentials. The total wavefunction is expanded by using a linear combination of the basis sets of respective subsystem Hamiltonians. We first illustrate the solution procedure using a simple system consisting of a particle under the action of double {delta}-function potentials. Next, this method is applied to the prototype systems of a charged harmonic oscillator in strong magnetic field and the hydrogen molecule ion. Compared with the usual perturbation approach, this new scheme converges much faster to the exact solutions for both eigenvalues and eigenfunctions. When properly extended, this new solution scheme can be very useful for dealing with strongly coupling quantum systems. - Highlights: Black-Right-Pointing-Pointer A new basis set expansion method is proposed. Black-Right-Pointing-Pointer Split kinetic energy method is proposed to solve quantum eigenvalue problems. Black-Right-Pointing-Pointer Significant improvement has been obtained in converging to exact results. Black-Right-Pointing-Pointer Extension of such methods is promising and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Response theory of the ergodic many-body delocalized phase: Keldysh Finkel’stein sigma models and the 10-fold way

We derive the finite temperature Keldysh response theory for interacting fermions in the presence of quenched short-ranged disorder, as applicable to any of the 10 Altland–Zirnbauer classes in an Anderson delocalized phase with at least a U(1) continuous symmetry. In this formulation of the interacting Finkel’stein nonlinear sigma model, the statistics of one-body wave functions are encoded by the constrained matrix field, while physical correlations follow from the hydrodynamic density or spin response field, which decouples the interactions. Integrating out the matrix field first, we obtain weak (anti) localization and Altshuler–Aronov quantum conductance corrections from the hydrodynamic response function. This procedure automatically incorporates the correct infrared cutoff physics, and in particular gives the Altshuler–Aronov–Khmelnitsky (AAK) equations for dephasing of weak (anti)localization due to electron–electron collisions. We explicate the method by deriving known quantumcorrections in two dimensions for the symplectic metal class AII, as well as the spin-SU(2) invariant superconductor classes C and CI. We show that quantum conductance corrections due to the special modes at zero energy in nonstandard classes are automatically cut off by temperature, as previously expected, while the Wigner–Dyson class Cooperon modes that persist to all energies are cut by dephasing. We also show that for short-ranged interactions, the standard self-consistent solution for the dephasing rate is equivalent to a particular summation of diagrams via the self-consistent Born approximation. This should be compared to the corresponding AAK solution for long-ranged Coulomb interactions, which exploits the Markovian noise correlations induced by thermal fluctuations of the electromagnetic field. We discuss prospects for exploring the many-body localization transition as a dephasing catastrophe in short-range interacting models, as encountered by approaching from the ergodic side. - Highlights: • The Keldysh response theory for disordered, interacting fermions is derived. • The theory applies to any Altland–Zirnbauer class with at least a U(1) symmetry. • The correct infrared physics at finite temperature is automatically incorporated. • The Altshuler–Aronov–Khmelnitsky equations for dephasing are systematically derived. • A strategy to explore the MBL transition as a dephasing catastrophe is proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Thermodynamic theory of dislocation-enabled plasticity

The thermodynamic theory of dislocation-enabled plasticity is based on two unconventional hypotheses. The first of these is that a system of dislocations, driven by external forces and irreversibly exchanging heat with its environment, must be characterized by a thermodynamically defined effective temperature that is not the same as the ordinary temperature. The second hypothesis is that the overwhelmingly dominant mechanism controlling plastic deformation is thermally activated depinning of entangled pairs of dislocations. This paper consists of a systematic reformulation of this theory followed by examples of its use in analyses of experimentally observed phenomena including strain hardening, grain-size (Hall-Petch) effects, yielding transitions, and adiabatic shear banding.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Towards quasi-transverse momentum dependent PDFs computable on the lattice

Transverse momentum dependent parton distributions (TMDPDFs) which appear in factorized cross sections involve infinite Wilson lines with edges on or close to the light-cone. Since these TMDPDFs are not directly calculable with a Euclidean path integral in lattice QCD, we study the construction of quasi-TMDPDFs with finite-length spacelike Wilson lines that are amenable to such calculations. We define an infrared consistency test to determine which quasi-TMDPDF definitions are related to the TMDPDF, by carrying out a one-loop study of infrared logarithms of transverse position b T ~Λ QCD -1 , which must agree between them. This agreement is a necessary condition for the two quantities to be related by perturbative matching. TMDPDFs necessarily involve combining a hadron matrix element, which nominally depends on a single light-cone direction, with soft matrix elements that necessarily depend on two light-cone directions. We show at one loop that the simplest definitions of the quasi hadron matrix element, the quasi soft matrix element, and the resulting quasi-TMDPDF all fail the infrared consistency test. Ratios of impact parameter quasi-TMDPDFs still provide nontrivial information about the TMD-PDFs, and are more robust since the soft matrix elements cancel. We show at one loop that such quasi ratios can be matched to ratios of the corresponding TMDPDFs. We also introduce a modified “bent” quasi soft matrix element which yields a quasi-TMDPDF that passes the consistency test with the TMDPDF at one loop, and discuss potential issues at higher orders.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Triadic Closure in Configuration Models with Unbounded Degree Fluctuations

The configuration model generates random graphs with any given degree distribution, and thus serves as a null model for scale-free networks with power-law degrees and unbounded degree fluctuations. For this setting, we study the local clustering c(k), i.e., the probability that two neighbors of a degree-k node are neighbors themselves. We show that c(k) progressively falls off with k and the graph size n and eventually for k=Ω(√n) settles on a power law c(k)∼n{sup 5−2τ}k{sup −2(3−τ)} with τ∈(2,3) the power-law exponent of the degree distribution. This fall-off has been observed in the majority of real-world networks and signals the presence of modular or hierarchical structure. Our results agree with recent results for the hidden-variable model and also give the expected number of triangles in the configuration model when counting triangles only once despite the presence of multi-edges. We show that only triangles consisting of triplets with uniquely specified degrees contribute to the triangle counting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Graph-Counting Polynomials for Oriented Graphs

If F is a set of subgraphs F of a finite graph E we define a graph-counting polynomial p{sub F}(z)=∑{sub F∈F}z{sup |F|} In the present note we consider oriented graphs and discuss some cases where F consists of unbranched subgraphs E. We find several situations where something can be said about the location of the zeros of p{sub F}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Correlations and thermalization in driven cavity arrays

We show that long-distance steady-state quantum correlations (entanglement) between pairs of cavity-atom systems in an array of lossy and driven coupled resonators can be established and controlled. The maximal of entanglement for any pair is achieved when their corresponding direct coupling is much smaller than their individual couplings to the third party. This effect is reminiscent of the coherent trapping of the three-level atoms using two classical coherent fields. Different geometries for coherent control are considered. For finite temperature, the steady state of the coupled lossy atomcavity arrays with driving fields is in general not a thermal state. Using an appropriate distance measure for quantum states, we find that the change rate of the degree of thermalization with respect to the driving strength is consistent with the entanglement of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Transitioning NWChem to the Next Generation of Manycore Machines

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanics molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.

Bylaska, Eric J.↗