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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The reflected entanglement spectrum for free fermions

We consider the reflected entropy and the associated entanglement spectrum for free fermions reduced to two intervals in 1 + 1 dimensions. Working directly in the continuum theory the reflected entropy can be extracted from the spectrum of a singular integral equation whose kernel is determined by the known free fermion modular evolved correlation function. We find the spectrum numerically and analytically in certain limits. For intervals that almost touch the reflected entanglement spectrum approaches the spectrum of the thermal density matrix. This suggests that the reflected entanglement spectrum is well suited to the task of extracting physical data of the theory directly from the ground state wave function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Electronic Structure of the [Cu 3 (μ-O) 3 ] 2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation

Identifying Cu-exchanged zeolites able to activate C–H bonds and selectively convert methane to methanol is a challenge in the field of biomimetic heterogeneous catalysis. Recent experiments point to the importance of trinuclear [Cu 3 (μ-O) 3 ] 2+ complexes inside the micropores of mordenite (MOR) zeolite for selective oxo-functionalization of methane. The electronic structures of these species, namely, the oxidation state of Cu ions and the reactive character of the oxygen centers, are not yet fully understood. In this study, we performed a detailed analysis of the electronic structure of the [Cu 3 (μ-O) 3 ] 2+ site using multiconfigurational wave-function-based methods and density functional theory. The calculations reveal that all Cu sites in the cluster are predominantly present in the Cu(II) formal oxidation state with a minor contribution from Cu(III), whereas two out of three oxygen anions possess a radical character. These electronic properties, along with the high accessibility of the out-of-plane oxygen center, make this oxygen the preferred site for the homolytic C–H activation of methane by [Cu 3 (μ-O) 3 ] 2+ . These new insights aid in the construction of a theoretical framework for the design of novel catalysts for oxyfunctionalization of natural gas and suggest further spectroscopic examination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

The Theoretical Transition Probabilities Between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(Sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) States of N2

The electronic transition moment functions between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) states of N2 are studied using the internally contracted multireference configuration interaction (ICMRCI) method based upon complete active space SCF (CASSCF) reference wave-functions. The dependence of the moments on both the one and n-particle basis sets has been investigated in detail. The calculated radiative lifetimes for the vibrational levels of B(sup 3)Pi(sub g) are in excellent agreement with the most recent measurement of Euler and Pipkin (1983)

Thuemmel, Helmar T.↗
DOE OSTI2020

Massive spinning bosons on the celestial sphere

A natural extension of the Pasterski-Shao-Strominger (PSS) prescription is described, enabling the map of Minkowski space amplitudes with massive spinning external legs to the celestial sphere to be performed. An integral representation for the conformal primary wave function (CPW) of massive spinning bosons on the celestial sphere is derived explicitly for spin-one and -two. By analogy with the spin-zero case, the spinning bulk-to-boundary propagator on Euclidean AdS is employed to extend the massive CPW integral representation to arbitrary integer spin, and to describe the appropriate inverse transform of massive spinning CPWs back to the plane wave basis in Minkowski space. Subsequently, a massive spin-s momentum operator representation on the celestial sphere is determined, and used in conjunction with known Lorentz generators to derive Poincaré symmetry constraints on generic massive spinning two-, three- and four-point celestial amplitude structures. Finally, as a consistency check, three-point Minkowski space amplitudes of two massless scalars and a spin-one or -two massive boson are explicitly mapped to the celestial sphere, and the resulting three-point function coefficients are confirmed to be in exact agreement with the results obtained from Poincaré symmetry constraints.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Pygmy resonances: what’s in a name?

The centroid, width and percentage of energy weighted sum rule of dipole resonances can be strongly affected by dynamical fluctuations and static deformations of the nuclear surface, deformations and fluctuations which, in turn, depend on pairing, and thus on Cooper pairs. Because of angular momentum conservation, such insight is restricted, to lowest order, to fluctuations/deformations of quadrupole and monopole type. The latter being closely connected with the neutron (excess) skin and thus with soft dipole modes. From the values ( N - Z)/ A ≈ 0.18, 0.21, and 0.45 for the nuclei 122 Sn, 208 Pb, and 11 Li, it is expected that the latter system, which is weakly bound by pairing effects (spatially extended single Cooper pair and odd proton acting as spectator), constitutes an attractive laboratory to study the properties of soft E 1-modes and thus of isospin nuclear deformation. From the calculation of the full dipole response function in QRPA, discretizing the continuum in a spherical box of radius of 40 fm, one finds a GDR with centroid E x ≈ 24 MeV, width Γ ≈11 MeV and carrying 90% of the EWSR, and a low-lying collective resonance characterized by E X = 0.75 MeV, Γ = 0.5 MeV and 6.2% EWSR. The wave function of the latter resonance is built out of about fifteen components (both protons and neutrons), typical of a collective mode. The transition densities indicate this soft E 1 - mode to be generated by surface density oscillation of the neutron (halo) skin (Δ r np ≈ 1.71 fm) relative to an approximately isospin-saturated core. Through a detailed study of the full dipole response of 11 Li we will draw a comparison between the soft E 1 - mode of this halo nucleus and the PDR of heavy stable nuclei, pointing to the physical similarities and also to the basic differences.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Transverse-momentum-dependent pion structures from lattice QCD: Collins-Soper kernel, soft factor, TMDWF, and TMDPDF

We present the first lattice quantum chromodynamics (QCD) calculation of the pion valence-quark transverse-momentum-dependent parton distribution function (TMDPDF) within the framework of large-momentum effective theory (LaMET). Using correlators fixed in the Coulomb gauge (CG), we computed the quasi-TMD beam function for a pion with a mass of 300 MeV, a fine lattice spacing of 𝑎 =0.06 fm, and multiple large momenta up to 3 GeV. The intrinsic soft functions in the CG approach are extracted from form factors with large momentum transfer, and as a byproduct, we also obtain the corresponding Collins-Soper (CS) kernel. Our determinations of both the soft function and the CS kernel agree with perturbation theory at small transverse separations (𝑏 ⊥ ) between the quarks. At larger 𝑏 ⊥ , the CS kernel remains consistent with recent results obtained using both CG and gauge-invariant TMD correlators in the literature. By combining next-to-leading logarithmic factorization of the quasi-TMD beam function and the soft function, we obtain an 𝑥-dependent pion valence-quark TMDPDF for transverse separations 𝑏 ⊥ ≳1 fm. Interestingly, we find that the 𝑏 ⊥ dependence of the phenomenological parametrizations of TMDPDF for moderate values of 𝑥 are in reasonable agreement with our QCD determinations. In addition, we present results for the transverse-momentum-dependent wave function for a heavier pion with 670 MeV mass.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer

The SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, accurately describes equilibrium bonds that are normally correlated. With symmetry breaking, it also accurately describes some sd equilibrium bonds that are strongly correlated. While sp equilibrium bonds are nearly always normally correlated, the C 2 singlet ground state is known from correlated wave function theory to be a rare case of strong correlation in an sp equilibrium bond. Earlier work that calculated atomization energies of the molecular sequence B 2 , C 2 , O 2 , and F 2 in the local spin density approximation (LSDA), the Perdew–Burke–Ernzerhof (PBE) GGA, and the SCAN meta-GGA, without symmetry breaking in the molecule, found that only SCAN was accurate enough to reveal an anomalous under-binding for C 2 . Here, this work shows that spin symmetry breaking in singlet C 2 , which involves the appearance of net up- and down-spin densities on opposite sides (not ends) of the bond, corrects that underbinding, with a small SCAN atomization-energy error more like that of the other three molecules, suggesting that symmetry breaking with an advanced density functional might reliably describe strong correlation. This article also discusses some general aspects of symmetry breaking and the insights into strong correlation that symmetry breaking can bring. The normally correlated low-lying triplet excited state has the right vertical excitation energy in SCAN but not in LSDA or PBE, where the triplet is a false ground state. Fractional occupation numbers are found only for the symmetry-unbroken singlet and only in LSDA and PBE GGA.

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

Color dipole cross section and inelastic structure function

Instead of starting from a theoretically motivated form of the color dipole cross section in the dipole picture of deep inelastic scattering, we start with a parametrization of the deep inelastic structure function for electromagnetic scattering with protons, and then extract the color dipole cross section. Using the parametrizations of F 2 (ξ = x or W 2 , Q 2 ) by Donnachie-Landshoff and Block et al., we find the dipole cross section from an approximate form of the presumed dipole cross section convoluted with the perturbative photon wave function for virtual photon splitting into a color dipole with massless quarks. The color dipole cross section determined this way reproduces the original structure function within about 10% for 0.1 GeV 2 ≤ Q 2 ≤10 GeV 2 . Finally, we discuss the dipole cross section at large and small dipole sizes and compare our results with other parametrizations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

Methane C–H activation at transition-metal sites often involves electronic structures that challenge conventional single-reference electronic structure descriptions. Although Kohn–Sham density functional theory (DFT) is widely used to study catalytic trends, its reliability for reactions involving strongly correlated species remains uncertain. Here we present a systematic multireference investigation of methane activation at metal–organic framework (MOF) node catalysts across the 3d transition-metal series. We introduce an automated workflow for active space selection to enable consistent application of multireference methods, including multiconfiguration pair-density functional theory and n-electron valence state perturbation theory, to these catalytic systems. These calculations show substantial static correlation in the C–H activation reaction step and predict activation barriers that differ from DFT by 30–70 kJ mol–1, with DFT often qualitatively disagreeing in barrier height trends across transition metals. Analysis of multireference wave functions shows that reactivity is governed by the electronic structure of the M–O moiety along a continuum from metal–oxo to oxyl radical and O biradical character. Increased oxygen-centered spin density and weakened M–O bonding are identified as descriptors of catalytic activity which correlate with lower activation barriers.

Wardzala, Jacob↗
DOE OSTI2021

Variational Discrete Action Theory

In this work, we propose the variational discrete action theory (VDAT) to study the ground state properties of quantum many-body Hamiltonians. VDAT is a variational theory based on the sequential product density matrix (SPD) ansatz, characterized by an integer $\mathscr{N}$, which monotonically approaches the exact solution with increasing $\mathscr{N}$. To evaluate the SPD, we introduce a discrete action and a corresponding integer time Green’s function. We use VDAT to exactly evaluate the SPD in two canonical models of interacting electrons: the Anderson impurity model and the d = ∞ Hubbard model. For the latter, we evaluate $\mathscr{N}$ = 2 – 4, where $\mathscr{N}$ = 2 recovers the Gutzwiller approximation (GA), and we show that $\mathscr{N}$ = 3, which exactly evaluates the Gutzwiller-Baeriswyl wave function, provides a truly minimal yet precise description of Mott physics with a cost similar to that of the GA. VDAT is a flexible theory for studying quantum Hamiltonians, competing both with state-of-the-art methods and simple, efficient approaches all within a single framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Novel Physics with Tensor Polarized Deuteron Targets

Development of solid spin-1 polarized targets will open the study of tensor structure functions to precise measurement, and holds the promise to enable a new generation of polarized scattering experiments. In this talk we will discuss a measurement of the leading twist tensor structure function b1, along with prospects for future experiments with a solid tensor polarized target. The recently approved JLab experiment E12-13-011 will measure the lead- ing twist tensor structure function b1, which provides a unique tool to study partonic effects, while also being sensitive to coherent nuclear properties in the simplest nuclear system. At low x, shadowing effects are expected to dominate b1, while at larger values, b1 provides a clean probe of exotic QCD effects, such as hidden color due to 6-quark configuration. Since the deuteron wave function is relatively well known, any non-standard effects are expected to be readily observable. All available models predict a small or vanishing value of b1 at moderate x. However, the first pioneer measurement of b1 at HERMES revealed a crossover to an anomalously large negative value in the region 0.2 < x < 0.5, albeit with relatively large experimental uncertainty. E12-13-011 will perform an inclusive measurement of the deuteron tensor asymmetry in the region 0.16 < x < 0.49, for 0.8 < Q2 < 5.0 GeV2. The UVa solid polarized ND3 target will be used, along with the Hall C spectrometers, and an unpolarized 115 nA beam. This measurement will provide access to the tensor quark polarization, and allow a test of the Close-Kumano sum rule, which vanishes in the absence of tensor polarization in the quark sea. Until now, tensor structure has been largely unexplored, so the study of these quantities holds the potential of initiating a new field of spin physics at Jefferson Lab.

Slifer, Karl J.↗
DOE OSTI2015

New XDM-corrected potential energy surfaces for Ar–NO(X{sup 2}Π): A comparison with CCSD(T) calculations and experiments

We report new potential energy surfaces for the ground state Ar–NO(X{sup 2}Π) van der Waals system calculated using the unrestricted Hartree-Fock (UHF) method with the addition of the Becke-Roussel correlation functional and exchange-hole dipole moment dispersion correction (XDM). We compare UHFBR-XDM surfaces and those previously reported by Alexander from coupled cluster CCSD(T) calculations [J. Chem. Phys. 111, 7426 (1999)]. The bound states of Ar–NO have been investigated with these new UHFBR-XDM surfaces, including relative energy-level spacing, adiabatic bender states and wave functions, and spectroscopic data. These results have been found to be in good agreement with calculations based on the CCSD(T) PESs. These new PESs are used to investigate the inelastic scattering of NO(X) by Ar. Full close-coupling integral cross sections at collision energies of 442 cm{sup −1}, 1774 cm{sup −1} and differential cross sections at collision energy of 530 cm{sup −1} were determined for transitions out of the lowest NO(X) rotational level (j = ω = 1/2,f). These cross sections are in good agreement with those calculated with CCSD(T) and accordingly in good agreement with the most recent initial and final state resolved experimental data. The UHFBR-XDM scheme yields high-quality potential surfaces with computational cost comparable to the Hartree-Fock method and our results may serve as a benchmark for application of this scheme to collisions between larger molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

Probing the antiferromagnetic long-range order with Glauber spin states

It is well known that the ground state of low-dimensional antiferromagnets deviates from Neel states due to strong quantum fluctuations. Even in the presence of long-range order, those fluctuations produce a substantial reduction of the magnetic moment from its saturation value. Numerical simulations in anisotropic antiferromagnetic chains suggest that quantum fluctuations over Neel order appear in the form of localized reversal of pairs of neighboring spins. In this paper, we propose a coherent state representation for the ground state to describe the above situation. In the one-dimensional case, our wave function corresponds to a two-mode Glauber state, when the Neel state is used as a reference, while the boson fields are associated to coherent flip of spin pairs. The coherence manifests itself through the antiferromagnetic long-range order that survives the action of quantum fluctuations. The present representation is different from the standard zero-point spin wave state, and is asymptotically exact in the limit of strong anisotropy. The fermionic version of the theory, obtained through the Jordan-Wigner transformation, is also investigated.

Cabrera, Guillermo G.↗
DOE OSTI2023

Differential charge radii: Proton-neutron interaction effects

The analysis of self-consistency and proton-neutron interaction effects in the buildup of differential charge radii were carried out in covariant density functional theoretical calculations without pairing interaction on the example of selected configurations in the Pb isotopes. The proton-neutron interaction of neutron(s) added to the neutron 𝑁 = 126 core and the protons forming the 𝑍 = 82 proton core is responsible for a major contribution to the buildup of differential charge radii. It depends on the products of proton and neutron wave functions and thus on their nodal structure. This interaction leads to a redistribution of single-particle density of occupied proton states which in turn modifies the charge radii. Furthermore, the microscopic origin of this redistribution and its consequences for differential charge radii were investigated for the first time. Self-consistency effects affecting the shape of proton potential, total proton densities and the energies of the single-particle proton states provide only minor contribution to differential charge radii.

190 ≤ A ≤ 219↗
NASA NTRS2018

Learning Model Structural Uncertainty with Gaussian Processes

The advent of commercially available quantum computers has marked the beginning of quantum computing as a reality. Both quantum gate and annealing computers have been released by major computer hardware companies. In this work, the D-Wave 2XTM quantum annealing computer housed at the NASA Advanced Systems computational facility is investigated to accelerate Machine Learning (ML) for image registration. NASA collects large amounts of images over the globe remotely using space-based monitoring. Images of a fixed areas of the land surface are taken over time. Due to the orbit of the sensors, the viewing angles deviate slightly, and it is necessary to align or register the images precisely to create image time series over the land surface. Unaligned images can lead to substantial analysis errors. These time-series are then used in modeling Earth Systems models such as hydrological, weather, and carbon monitoring models. In this work, we consider the Moderate Resolution Image Spectrometer (MODIS) data collected by the NASA's terra satellite. Artificial Neural Networks (ANNs) is a natural fit for ML modelling of images. Several successes have been reported using machine learning related to image processing. We investigate the use of ML to register MODIS images. ANNs are investigated in combination with a Restricted Boltzmann Machines (RBM) as an auto-encoder. We will present results showing the accuracy and efficiency of this approach.The D-Wave 2XTM quantum annealer samples the ground-state wave-function of a spin-Ising systems with quadratic interactions between qubits and a Chimera connectivity. The system sits in a ~15 mK thermal bath. One can think of the system as being placed in the ground state initially and subject to thermal excitations governed by Boltzmann statistics. If this is assumed true, one can use the statistics from the D-Wave 2XTM to train RBMs. Generating statistics for training Boltzmann machines is an NP-hard problem and constitutes the largest compute cost. We investigate the use of the D-Wave 2XTM to accelerate the training of the RBMs in our ANNs and report on the results.

Kouatchou, Jules↗
NASA NTRS1974

Dynamic-local-field approximation for the quantum solids

A local-molecular-field description for the ground-state properties of the quantum solids is presented. The dynamical behavior of atoms contributing to the local field, which acts on an arbitrary pair of test particles, is incorporated by decoupling the pair correlations between these field atoms. The energy, pressure, compressibility, single-particle-distribution function, and the rms atomic deviations about the equilibrium lattice sites are calculated for H2, He-3, and He-4 over the volume range from 5 to 24.5 cu cm/mole. The results are in close agreement with existing Monte Carlo calculations wherever comparisons are possible. At very high pressure, the results agree with simplified descriptions which depend on negligible overlap of the system wave function between neighboring lattice sites.

Etters, R. D.↗
DOE OSTI2017

Superposition induced topology changes in quantum gravity

We show that superpositions of classical states in quantum gravity with fixed topology can lead to new classical states with a different topology. We study this phenomenon in a particular limit of the LLM geometries. In this limit, the UV complete minisuperspace of allowed quantum states is exactly given by the Hilbert space of a free chiral boson in two dimensions. We construct this chiral boson purely in terms of combinatorial objects associated with the permutation group. As a byproduct of this analysis, we rederive the Murnaghan-Nakayama rule for characters of the permutation group. We are able to express this rule in terms of operator relations for raising and lowering operators on the Hilbert space of states in a free fermion basis. Our construction provides a preferred notion of bulk locality by studying an appropriate notion of D-brane state generating functions. We describe how multi-droplet LLM geometries with different topologies give new classical limits of the free chiral boson, even though they can be written as superpositions of coherent states with trivial topology. As a consequence, topology cannot be accessed by a single operator measurement in this quantum system. In conclusion, we study other non-linear measurements in the quantum wave-function, based on uncertainty and entanglement between modes of the chiral boson, that can be used as order parameters to measure the topology of such states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Grey Galaxies’ as an endpoint of the Kerr-AdS superradiant instability

Kerr-AdS d+1 black holes for d ≥ 3 suffer from classical superradiant instabilities over a range of masses above extremality. We conjecture that these instabilities settle down into Grey Galaxies (GGs) — a new class of coarse-grained solutions to Einstein’s equations which we construct in d = 3. Grey Galaxies are made up of a black hole with critical angular velocity ω = 1 in the ‘centre’ of AdS, surrounded by a large flat disk of thermal bulk gas that revolves around the centre of AdS at the speed of light. The gas carries a finite fraction of the total energy, as its parametrically low energy density and large radius are inversely related. GGs exist at masses that extend all the way down to the unitarity bound. Their thermodynamics is that of a weakly interacting mix of Kerr-AdS black holes and the bulk gas. Their boundary stress tensor is the sum of a smooth ‘black hole’ contribution and a peaked gas contribution that is delta function localized around the equator of the boundary sphere in the large N limit. We also construct another class of solutions with the same charges; ‘Revolving Black Holes (RBHs)’. RBHs are macroscopically charged SO(d, 2) descendants of AdS-Kerr solutions, and consist of ω = 1 black holes revolving around the centre of AdS at a fixed radial location but in a quantum wave function in the angular directions. RBH solutions are marginally entropically subdominant to GG solutions and do not constitute the endpoint of the superradiant instability. Nonetheless, we argue that supersymmetric versions of these solutions have interesting implications for the spectrum of supersymmetric states in, e.g. N = 4 Yang-Mills theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗