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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Influence of Markovianity and self-consistency on time-resolved spectral functions of driven quantum systems

We present a systematic comparison of the real-time Dyson expansion (RTDE) with established nonequilibrium Green's function (GF) approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics, time-off-diagonal GFs, and time-resolved photoemission spectra, we benchmark RTDE against fully self-consistent Kadanoff-Baym equation (KBE) calculations, the generalized Kadanoff-Baym ansatz, and exact diagonalization for small systems using second-order many-body perturbation theory. Using a driven two-band Hubbard model, we show that mean-field single-particle density matrix trajectories provide a reliable baseline for RTDE across a broad range of interaction strengths and excited-carrier populations. Further, RTDE accurately captures correlation effects in the GFs, including long-lived oscillations and revivals that are strongly suppressed by the overdamping inherent to self-consistent KBE schemes. As a consequence, RTDE resolves rich nonequilibrium spectral structure in time-resolved photoemission, such as interaction- and population-dependent quasiparticle splittings and band gap renormalization, which are largely washed out in self-consistent approaches yet are present in exact solutions. Furthermore, our results demonstrate that RTDE bridges the gap between mean-field propagation and full two-time KBE simulations, retaining favorable linear scaling while capturing essential dynamical correlations relevant for ultrafast spectroscopy.

Electronic structure↗
DOE OSTI2017

Uniaxial pressure effect on the magnetic ordered moment and transition temperatures in BaFe 2 - x T x As 2 ( T = Co , Ni )

In this paper, we use neutron diffraction and muon spin relaxation to study the effect of in-plane uniaxial pressure on the antiferromagnetic (AF) orthorhombic phase in BaFe 2 As 2 and its Co- and Ni-substituted members near optimal superconductivity. In the low-temperature AF ordered state, uniaxial pressure necessary to detwin the orthorhombic crystals also increases the magnetic ordered moment, reaching an 11% increase under 40 MPa for BaFe 1.9 Co 0.1 As 2 , and a 15% increase for BaFe 1.915 Ni 0.085 As 2 . We also observe an increase of the AF ordering temperature (T N ) of about 0.25 K/MPa in all compounds, consistent with density functional theory calculations that reveal better Fermi surface nesting for itinerant electrons under uniaxial pressure. Finally, the doping dependence of the magnetic ordered moment is captured by combining dynamical mean field theory with density functional theory, suggesting that the pressure-induced moment increase near optimal superconductivity is closely related to quantum fluctuations and the nearby electronic nematic phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

Electron Stark Broadening Database for Atomic N, O, and C Lines

A database for efficiently computing the electron Stark broadening line widths for atomic N, O, and C lines is constructed. The line width is expressed in terms of the electron number density and electronatom scattering cross sections based on the Baranger impact theory. The state-to-state cross sections are computed using the semiclassical approximation, in which the atom is treated quantum mechanically whereas the motion of the free electron follows a classical trajectory. These state-to-state cross sections are calculated based on newly compiled line lists. Each atomic line list consists of a careful merger of NIST, Vanderbilt, and TOPbase line datasets from wavelength 50 nm to 50 micrometers covering the VUV to IR spectral regions. There are over 10,000 lines in each atomic line list. The widths for each line are computed at 13 electron temperatures between 1,000 K 50,000 K. A linear least squares method using a four-term fractional power series is then employed to obtain an analytical fit for each line-width variation as a function of the electron temperature. The maximum L2 error of the analytic fits for all lines in our line lists is about 5%.

Liu, Yen↗
DOE OSTI2022

Identity of the reversible hole traps in InP/ZnSe core/shell quantum dots

Density functional theory calculations are combined with time-resolved photoluminescence experiments to identify the species responsible for reversible trapping of holes following photoexcitation of InP/ZnSe/ZnS core/shell/shell quantum dots (QDs) having excess indium in the shell. Several possible assignments are considered, and a substitutional indium adjacent to a zinc vacancy, In 3+ /V Zn 2- , is found to be the most likely. This assignment is consistent with the observation that trapping occurs only when the QD has excess indium and is supported by experiments showing that the addition of zinc oleate or acetate decreases the extent of trapping, presumably by filling some of the vacancy traps. We also show that addition of alkyl carboxylic acids causes increased trapping, presumably by creation of additional zinc vacancies. The calculations show that either a single In 2+ ion or an In 2+ -In 3+ dimer is much too easily oxidized to form the reversible traps observed experimentally, while In 3+ is far too difficult to oxidize. Additional experimental data on InP/ZnSe/ZnS QDs synthesized in the absence of chloride demonstrates that the reversible traps are not associated with Cl - . Furthermore, a zinc vacancy adjacent to a substitutional indium is calculated to have its highest occupied orbitals about 1 eV above the top of the valence band of bulk ZnSe, in the appropriate energy range to act as reversible traps for quantum confined holes in the InP valence band. The associated orbitals are predominantly composed of p orbitals on the Se atoms adjacent to the Zn vacancy.

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

Level/rank duality and Chern-Simons-matter theories

We discuss in detail level/rank duality in three-dimensional Chern-Simons theories and various related dualities in three-dimensional Chern-Simons-matter theories. We couple the dual Lagrangians to appropriate background fields (including gauge fields, spin c connections and the metric). The non-trivial maps between the currents and the line operators in the dual theories is accounted for by mixing of these fields. In order for the duality to be valid we must add finite counterterms depending on these background fields. This analysis allows us to resolve a number of puzzles with these dualities, to provide derivations of some of them, and to find new consistency conditions and relations between them. In addition, we find new level/rank dualities of topological Chern-Simons theories and new dualities of Chern-Simons-matter theories, including new boson/boson and fermion/fermion dualities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ground state energies from converging and diverging power series expansions

It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Non-Gaussianity consistency relations, initial states and back-reaction

We explore the consistency relations for the three-point functions, in the squeezed limit, of scalar and tensor perturbations in single-field inflation with general initial conditions for the perturbations. For slow-roll inflation, we find that all the three-point functions of scalar and tensor perturbations with a coherent state as the initial state are identical to the three-point functions with the Bunch-Davies initial state. On the other hand, there is an apparent violation of some of the consistency relations for initial states that are related to the Bunch-Davies state by Bogoliubov transformations and we identify the reason for this violation. The back-reaction calculations indicate that the three-point functions for these states can be large enough to violate the consistency relations, however, they are too small to be observed in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Comment on “Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set” [J. Chem. Phys. 139, 114104 (2013)]

In a recent paper Reuter and Harrison [J. Chem. Phys. 139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent of whether or not the chosen basis set is nonorthogonal, and that the current for a given basis set is consistent with divisions in real space. The ambiguity known from charge population analysis for nonorthogonal bases does not carry over to calculations of charge flux.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Projective Representations, Bogomolov Multiplier, and Their Applications in Physics

We present a pedagogical review of projective representations of finite groups and their physical applications in quantum many-body systems. Some of our physical results are new. We begin with a self-contained introduction to projective representations, highlighting the role of group cohomology, representation theory, and classification of irreducible projective representations. We then focus on a special subset of cohomology classes, known as the Bogomolov multiplier, which consists of cocycles that are symmetric on commuting pairs but remain nontrivial in group cohomology. Such cocycles have important physical implications: they characterize (1+1)D SPT phases that cannot be detected by string order parameters and give rise, upon gauging, to distinct gapped phases with completely broken non-invertible Rep(G) symmetry. We construct explicit lattice models for these phases and demonstrate how they are distinguished by the fusion rules of local order parameters. We show that a pair of completely broken Rep(G) SSB phases host nontrivial interface modes at their domain walls. As an example, we construct a lattice model where the ground state degeneracy on a ring increases from 32 without interfaces to 56 with interfaces.

Bogomolov multiplier↗
DOE OSTI2014

Weak antilocalization and conductance fluctuation in a single crystalline Bi nanowire

We present the low temperature transport properties of an individual single-crystalline Bi nanowire grown by the on-film formation of nanowire method. The temperature dependent resistance and magnetoresistance of Bi nanowires were investigated. The phase coherence length was obtained from the fluctuation pattern of the magnetoresistance below 40 K using universal conductance fluctuation theory. The obtained temperature dependence of phase coherence length and the fluctuation amplitude indicates that the transport of electrons shows 2-dimensional characteristics originating from the surface states. The temperature dependence of the coherence length derived from the weak antilocalization effect using the Hikami–Larkin–Nagaoka model is consistent with that from the universal conductance fluctuations theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Energy Loss in Organic Photovoltaics: Nonfullerene Versus Fullerene Acceptors

The energy loss experienced by organic photovoltaics (OPVs) is the difference between the lowest photogenerated exciton energy of a donor or acceptor and the open circuit energy. It sets a fundamental limit to the open-circuit voltage and hence the efficiency of OPVs. This loss can be as large as 0.7 eV for fullerene acceptors, although nonfullerene acceptors (NFAs) reduce this to ≤0.6 eV. Here, we systematically quantify the relationship between charge transfer energy loss (ΔE CT ), nonradiative recombination loss, exciton binding energy, and intra- and intermolecular electron-phonon couplings. Density functional theory and comprehensive quantum mechanical modeling are used to associate molecular volume, effective conjugation length, and the nonbonding character of molecules to these types of energy losses. Nonradiative recombination in donor-NFA heterojunctions is quantified by the charge transfer state emission quantum yield and its Frank-Condon shift. Our analytical results are consistent with measurements where ΔE CT is varied between 0 and 0.6 eV using a variety of fullerene derivatives and thiophene-based NFAs paired with donor molecules. Furthermore, molecular design rules to decrease the energy loss in OPVs derived from our analysis are provided.

14 SOLAR ENERGY↗
NASA NTRS1993

Ab initio study of the chlorine nitrate protonation reaction - Implications for loss of ClONO2 in the stratosphere

Ab initio quantum mechanical methods, including coupled-cluster theory, are used to determine the equilibrium geometries, dipole moments, and harmonic vibrational frequencies of ClONO2, NO2(+), and four isomers of protonated ClONO2. It was found that, for the equilibrium structures and harmonic frequencies of ClONO2, HOCl, and NO2(+), the highest-level theoretical predictions are consistent with the available experimental information concerning the reactions of ClONO2 and HOCl with HCl on the surface of polar stratospheric clouds (PSCs). The study supports a recent hypothesis that the reaction of ClONO2 on the surface of PSCs is proton catalyzed, although the mechanism is different.

Lee, Timothy J.↗
DOE OSTI2018

A Precision Measurement of Neutral Pion Lifetime

The neutral pion decays via chiral anomaly and this process historically led to the discovery of the chiral anomaly. The p 0 decay width is among the most precise predictions of quantum chromodynamics (QCD) at low energy. However, the current experimental results are not commensurate with theoretical predictions. The Particle Data Group (PDG) average of the experimental results is 7.63  0.16 eV, which is consistent with the chiral anomaly prediction (7.725  0.044 eV). Recent theoretical calculations based on the sum rule and chiral perturbation theories (ChPT) show an increase of 3.0%-4.5% to the chiral anomaly prediction with 1% precision. As a result, a precise measurement of the neutral pion decay width would be one of the most stringent tests of low energy QCD. PrimEx-II experiment measured the neutral pion decay width via the Primakoff effect using two targets, silicon and 12C. The p 0 decay width was extracted by fitting the measured cross sections using recently updated theoretical models for the process. The resulting total p 0 decay width is 7.82  0.05pstatq  0.10psystq eV. With a total uncertainty of 1.8%, this result is the most precise experimental estimation. The PrimEx-II result lies within 0.8 s above the chiral anomaly predition, one s below the sum rule prediction, and 1.8 s below the ChPT calculations. This result is in better agreement with the chiral anomaly prediction.

Zhang, Yang↗
DOE OSTI2022

Many-body effects in the X-ray absorption spectra of liquid water

Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular disorder play an important role. Recent advances in theory and simulation make possible new calculations that are in good agreement with experiment, without recourse to commonly adopted approximations. Based on these calculations, the three features observed in the experimental spectra are unambiguously attributed to excitonic effects with different characteristic correlation lengths, which are distinctively affected by perturbations of the underlying H-bond structure induced by temperature changes and/or by isotopic substitution. The emerging picture of the water structure is fully consistent with the conventional tetrahedral model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Local subsystems in gauge theory and gravity

We consider the problem of defining localized subsystems in gauge theory and gravity. Such systems are associated to spacelike hypersurfaces with boundaries and provide the natural setting for studying entanglement entropy of regions of space. We present a general formalism to associate a gauge-invariant classical phase space to a spatial slice with boundary by introducing new degrees of freedom on the boundary. In Yang-Mills theory the new degrees of freedom are a choice of gauge on the boundary, transformations of which are generated by the normal component of the nonabelian electric field. In general relativity the new degrees of freedom are the location of a codimension-2 surface and a choice of conformal normal frame. These degrees of freedom transform under a group of surface symmetries , consisting of diffeomorphisms of the codimension-2 boundary, and position-dependent linear deformations of its normal plane. We find the observables which generate these symmetries, consisting of the conformal normal metric and curvature of the normal connection. We discuss the implications for the problem of defining entanglement entropy in quantum gravity. Finally, our work suggests that the Bekenstein-Hawking entropy may arise from the different ways of gluing together two partial Cauchy surfaces at a cross-section of the horizon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Local Aqueous Solvation Structure Around Ca2+ During Ca2+---Cl– Pair Formation

The molecular details of single ion solvation around Ca2+ and ion-pairing of Ca2--Cl- are investigated using ab initio molecular dynamics. The use of empirical dispersion corrections to the BLYP functional are investigated by comparison to experimentally available extended X-ray absorption fine structure (EXAFS) measurements, which probes the first solvation shell in great detail. Besides finding differences in the free-energy for both ion-pairing and the coordination number of ion solvation between the quantum and classical descriptions of interaction, there were important differences found between dispersion corrected and uncorrected density functional theory (DFT). Specifically, we show significantly different free-energy landscapes for both coordination number of Ca2+ and its ion-pairing with Cl- depending on the DFT simulation protocol. Our findings produce a self-consistent treatment of short-range solvent response to the ion and the intermediate to long-range collective response of the electrostatics of the ion-ion interaction to produce a detailed picture of ion-pairing that is consistent with experiment. MDB is supported by MS3 (Materials Synthesis and Simulation Across Scales) Initiative at Pacific Northwest National Laboratory. It was conducted under the Laboratory Directed Research and Development Program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. CJM acknowledges support from US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Additional computing resources were generously allocated by PNNL's Institutional Computing program. The authors thank Prof. Tom Beck for discussions regarding QCT, and Drs. Greg Schenter and Shawn Kathmann for insightful comments.

Baer, Marcel D.↗
DOE OSTI2022

Chiral spin symmetry and the QCD phase diagram

Lattice QCD simulations with chirally symmetric quarks have recently established approximate SU(2) CS and SU(2N F ) symmetries of the quantum effective action in a temperature range above the chiral crossover T ch , in which color-electric interactions between quarks dominate the dynamics. We show that such an intermediate temperature range between the chirally broken and plasma regimes is fully consistent with published screening mass spectra, which demonstrate the breakdown of thermal perturbation theory at the crossover between the partonic and the chiral spin symmetric regime at T s ~(2–3)T ch . From the known behavior of screening masses with baryon chemical potential, we deduce qualitatively how this chiral spin symmetric band extends into the QCD phase diagram. In the cold and dense region, we propose parity doubled baryons as possible candidates for chiral spin symmetric matter. This represents a special case of quarkyonic matter with confinement and restored chiral symmetry, and can smoothly transform to quark matter at sufficiently high densities. Finally, we discuss the potential of dilepton spectra to identify such matter forms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗