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Results for “Hubbard parameter”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

No effect of diffraction on Pluto-Charon mutual events

Mulholland and Gustafson (1987) made the interesting suggestion that observations of Pluto-Charon mutual events might show significant dependence on both wavelength and telescope aperture because of diffraction effects. In this letter, observations are presented that show the predicted effects to be absent and demonstrate that the parameters of the system are such that the events can be accurately analyzed with geometrical optics.

Tholen, D. J.↗
DOE OSTI2011

Quantum phases of ultracold bosonic atoms in a one-dimensional optical superlattice

We analyze various quantum phases of ultracold bosonic atoms in a periodic one-dimensional optical superlattice. Our studies have been performed using the finite-size density-matrix renormalization group method in the framework of the Bose-Hubbard model. Calculations have been carried out for a wide range of densities and the energy shifts due to the superlattice potential. At commensurate fillings, we find the Mott insulator and the superfluid phases as well as Mott insulators induced by the superlattice. At a particular incommensurate density, the system is found to be in the superfluid phase coexisting with density oscillations for a certain range of parameters of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Taking a quantum leap in time to solution for simulations of high-Tc superconductors

We present a new quantum cluster algorithm to simulate models of high-Tc superconductors. This algorithm extends current methods with continuous lattice self-energies, thereby removing artificial long-range correlations. This cures the fermionic sign problem in the underlying quantum Monte Carlo solver for large clusters and realistic values of the Coulomb interaction in the entire temperature range of interest. We find that the new algorithm improves time-to-solution by nine orders of magnitude compared to current, state of the art quantum cluster simulations. An efficient implementation is given, which ports to multi-core as well as hybrid CPU-GPU systems. Running on 18,600 nodes on ORNL's Titan supercomputer enables us to compute a converged value of Tc/t = 0.053 ± 0.0014 for a 28 site cluster in the 2D Hubbard model with U/t = 7 at 10% hole doping. Typical simulations on Titan sustain between 9.2 and 15.4 petaflops (double precision measured over full run), depending on configuration and parameters used.

42 ENGINEERING↗
DOE OSTI2014

Development of HydroImage, A User Friendly Hydrogeophysical Characterization Software

HydroImage, user-friendly software that utilizes high-resolution geophysical data for estimating hydrogeological parameters in subsurface strata, was developed under this grant. HydroImage runs on the personal computer platform to promote broad use by hydrogeologists to further understanding of subsurface processes that govern contaminant fate, transport, and remediation. The unique software provides estimates of hydrogeological properties over continuous volumes of the subsurface, whereas previous approaches only allow estimation of point locations. Thus, this unique tool can be used to significantly enhance site conceptual models and improve design and operation of remediation systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Magnetic Susceptibility and Spin Fluctuations in the Nonsuperconducting Phase of PuCoGa{sub 5}

Within the Hubbard model with allowance for Hund’s and spin–orbit interactions, the concepts of thermal spin fluctuations in a strongly correlated system of f electrons in PuCoGa{sub 5} are developed. The effect of fluctuations of the spin magnetic moments of different orbitals on the spin–orbit splitting of the f electron spectrum is considered. The mean square magnetic moment obtained in this case makes it possible to describe the observed temperature dependence of the magnetic susceptibility (χ(T)) of PuCoGa{sub 5} near and above the electron pairing temperature. Estimates of the radius of spin correlations correspond in order of magnitude to the sizes of Cooper pairs in superconductors with the d symmetry of the order parameter. In the high-temperature region, the magnetic susceptibility obeys the Curie–Weiss law. With decreasing temperature, when approaching the pairing temperature, the ferromagnetic instability is suppressed and the temperature maximum of χ(T) appears.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

η-pairing in Hubbard models: From spectrum generating algebras to quantum many-body scars

In this work, we revisit the η-pairing states in Hubbard models and explore their connections to quantum many-body scars to discover a universal scars mechanism. η-pairing occurs due to an algebraic structure known as a spectrum generating algebra (SGA), giving rise to equally spaced towers of eigenstates in the spectrum. We generalize the original η-pairing construction and show that several Hubbard-like models on arbitrary graphs exhibit SGAs, including ones with disorder and spin-orbit coupling. We further define a restricted spectrum generating algebra (RSGA) and give examples of perturbations to the Hubbard-like models that preserve an equally spaced tower of the original model as eigenstates. The states of the surviving tower exhibit a subthermal entanglement entropy, and we analytically obtain parameter regimes for which they lie in the bulk of the spectrum, showing that they are exact quantum many-body scars. The RSGA framework also explains the equally spaced towers of eigenstates in several well-known models of quantum scars, including the Affleck-Kennedy-Lieb-Tasaki model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Active learning approach to simulations of strongly correlated matter with the ghost Gutzwiller approximation

Quantum embedding (QE) methods such as the ghost Gutzwiller approximation (gGA) offer a powerful approach to simulating strongly correlated systems, but come with the computational bottleneck of computing the ground state of an auxiliary embedding Hamiltonian (EH) iteratively. In this work, we introduce an active learning (AL) framework integrated within the gGA to address this challenge. The methodology is applied to the single-band Hubbard model and results in a significant reduction in the number of instances where the EH must be solved. Through a principal component analysis (PCA), we find that the EH parameters form a low-dimensional structure that is largely independent of the geometric specifics of the systems, especially in the strongly correlated regime. Our AL strategy enables us to discover this low-dimensionality structure on the fly, while leveraging it for reducing the computational cost of gGA, laying the groundwork for more efficient simulations of complex strongly correlated materials. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2019

Spin-valley density wave in moiré materials

We introduce and study a minimum two-orbital Hubbard model on a triangular lattice, which captures the key features of both the trilayer ABC-stacked graphene-boron nitride heterostructure and twisted transition metal dichalcogenides in a broad parameter range. Our model comprises first- and second-nearest neighbor hoppings with valley-contrasting flux that accounts for trigonal warping in the band structure. For the strong-coupling regime with one electron per site, we derive a spin-orbital exchange Hamiltonian and find the semiclassical ground state to be a spin-valley density wave. Furthermore, we show that a relatively small second-neighbor exchange interaction is sufficient to stabilize the ordered state against quantum fluctuations. Effects of spin- and valley Zeeman fields as well as thermal fluctuations are also examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Advanced Simulation Capability for Environmental Management (ASCEM): Early Site Demonstration

The U.S. Department of Energy Office of Environmental Management, Technology Innovation and Development (EM-32), is supporting development of the Advanced Simulation Capability for Environmental Management (ASCEM). ASCEM is a state-of-the-art scientific tool and approach for understanding and predicting contaminant fate and transport in natural and engineered systems. The modular and open source high performance computing tool will facilitate integrated approaches to modeling and site characterization that enable robust and standardized assessments of performance and risk for EM cleanup and closure activities. As part of the initial development process, a series of demonstrations were defined to test ASCEM components and provide feedback to developers, engage end users in applications, and lead to an outcome that would benefit the sites. The demonstration was implemented for a sub-region of the Savannah River Site General Separations Area that includes the F-Area Seepage Basins. The physical domain included the unsaturated and saturated zones in the vicinity of the seepage basins and Fourmile Branch, using an unstructured mesh fit to the hydrostratigraphy and topography of the site. The calculations modeled variably saturated flow and the resulting flow field was used in simulations of the advection of non-reactive species and the reactive-transport of uranium. As part of the demonstrations, a new set of data management, visualization, and uncertainty quantification tools were developed to analyze simulation results and existing site data. These new tools can be used to provide summary statistics, including information on which simulation parameters were most important in the prediction of uncertainty and to visualize the relationships between model input and output.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

The Wiedemann-Franz law in doped Mott insulators without quasiparticles

Many metallic quantum materials display anomalous transport phenomena that defy a Fermi liquid description. In this report we use numerical methods to calculate thermal and charge transport in the doped Hubbard model and observe a crossover separating high- and low-temperature behaviors. Distinct from the behavior at high temperatures, the Lorenz number L becomes weakly doping dependent and less sensitive to parameters at low temperatures. At the lowest numerically accessible temperatures, L roughly approaches the Wiedemann-Franz constant L, even in a doped Mott insulator that lacks well-defined quasiparticles. Decomposing the energy current operator indicates a compensation between kinetic and potential contributions, which may help to clarify the interpretation of transport experiments beyond Boltzmann theory in strongly correlated metals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Bilayer Hubbard model: Analysis based on the fermionic sign problem

The bilayer Hubbard model describes the antiferromagnet to spin singlet transition and, potentially, aspects of the physics of unconventional superconductors. Despite these important applications, significant aspects of its phase diagram in the interplane hopping t ⊥ versus on-site interaction U parameter space, at half filling, are largely in disagreement. Here we provide an analysis making use of the average sign of weights over the course of the importance sampling in quantum Monte Carlo simulations to resolve several central open questions. Specifically, this metric of the weights clarifies the finite-sized metallic regimes at small U. Furthermore, at strong interactions, it points to the existence of a crossover from a correlated to uncorrelated band insulator not yet explored in a variety of existing, unbiased numerical methods. Our paper demonstrates the versatility of using properties of the weights in quantum Monte Carlo simulations to reveal important physical characteristics of the models under study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Effect of hole doping on the electronic structure and the Fermi surface in the Hubbard model within norm-conserving cluster pertubation theory

The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 Multiplication-Sign 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 Multiplication-Sign 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U. The concentration dependence of the Fermi surface strongly depends on hopping to second (t Prime ) and third (t Double-Prime ) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Theory of d-Wave High Temperature Superconductivity in the Cuprates Involving Non-linear Lattice Modes

The transition mechanism in high temperature cuprate superconductors is an outstanding puzzle. A previous suggestion on the role of non-linear local lattice instability modes on the microscopic pairing mechanism in high temperature cuprate superconductors (Lee, J. Supercond. Nov. Magn. 23(3), 333; 2009) is re-examined to provide a viable mechanism for superconductivity in these cuprates via an unusual lattice vibration in which an electron is predominantly interacting with a non-linear Q{sub 2} mode of the oxygen clusters in the CuO{sub 2} planes. It is shown that the interaction has explicit d-wave symmetry and leads to an indirect coupling of d-wave symmetry between electrons. As a follow-up of Lee (J. Supercond. Nov. Magn. 23(3), 333; 2009), in this paper, we report detailed derivation of the superconducting gap equation and numerical solutions for the transition temperature as inherently integrated into the so-called extended Hubbard model (EHM). A unique feature in the EHM is that the transition temperature has an inherent k-dependence. In addition, superconducting gap solutions are restrained to specific regions in the first Brillouin zone (1BZ). It is very feasible to expect that the EHM naturally inherits a huge parameter space in which experimentally measured results, such as the well-known superconducting dome and the phase diagram from electronic Raman scattering (Sacuto et al., Rep. Prog. Phys. 76(2), 022502; 2013) can be accommodated. The EHM model hence offers a viable venue to search for or confirm any signature in k-point-sensitive experimental measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Ferromagnetism in Hubbard model in many-electron operator representation

The Hubbard model for a metal with strong correlations is considered in the representation of many-electron X-operators. General self-consistent expressions are obtained for the one-particle Green function taking into account fluctuation corrections. The stability regions of the saturated and unsaturated ferromagnetism in the ground state on the n-U plane (n is the electron concentration and U is the Coulomb interaction parameter) are determined for various bare densities of states (semi-elliptic band and the square, cubic, and hypercubic lattices).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quench in the 1D Bose-Hubbard model: Topological defects and excitations from the Kosterlitz-Thouless phase transition dynamics

Kibble-Zurek mechanism (KZM) uses critical scaling to predict density of topological defects and other excitations created in second order phase transitions. We point out that simply inserting asymptotic critical exponents deduced from the immediate vicinity of the critical point to obtain predictions can lead to results that are inconsistent with a more careful KZM analysis based on causality – on the comparison of the relaxation time of the order parameter with the ‘‘time distance’’ from the critical point. As a result, scaling of quench-generated excitations with quench rates can exhibit behavior that is locally (i.e., in the neighborhood of any given quench rate) well approximated by the power law, but with exponents that depend on that rate, and that are quite different from the naive prediction based on the critical exponents relevant for asymptotically long quench times. Kosterlitz-Thouless scaling (that governs e.g. Mott insulator to superfluid transition in the Bose-Hubbard model in one dimension) is investigated as an example of this phenomenon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Assessing Hubbard-corrected AM05+ U and PBEsol+ U density functionals for strongly correlated oxides CeO 2 and Ce 2 O 3

The structure–property relationships of bulk CeO 2 and Ce 2 O 3 have been investigated using AM05 and PBEsol exchange–correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+ U ) and density functional perturbation theory (DFPT+ U ). Compared with conventional PBE+ U , RPBE+ U , PW91+ U and LDA+ U functionals, AM05+ U and PBEsol+ U describe experimental crystalline parameters and properties of CeO 2 and Ce 2 O 3 with superior accuracy, especially when + U is chosen close to its value derived by the linear-response approach. Lastly, the present findings call for a reexamination of some of the problematic oxide materials featuring strong f- and d-electron correlation using AM05+ U and PBEsol+ U .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Data-driven approach to parameterize SCAN + U for an accurate description of 3 d transition metal oxide thermochemistry

Semilocal density-functional theory (DFT) methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized electronic orbitals. Empirical and semiempirical corrections based on the DFT + U method can reduce these errors, but the parameterization and validation of the correction terms remains an on-going challenge. Here we develop a systematic methodology to determine the parameters and to statistically assess the results by considering interlinked thermochemical data across a set of transition metal compounds. We consider three interconnected levels of correction terms: (1) a constant oxygen binding correction, (2) Hubbard-U correction, and (3) DFT/DFT + U compatibility correction. The parameterization is expressed as a unified optimization problem. We demonstrate this approach for 3d transition metal oxides, considering a target set of binary and ternary oxides. With a total of 37 measured formation enthalpies taken from the literature, the dataset is augmented by the reaction energies of 1710 unique reactions that were derived from the formation energies by systematic enumeration. To ensure a balanced dataset across the available data, the reactions were grouped by their similarity using clustering and suitably weighted. The parameterization is validated using leave-one-out cross validation (CV), a standard technique for the validation of statistical models. We apply the methodology to the strongly constrained and appropriately normed (SCAN) density functional. Based on the CV score, the error of binary (ternary) oxide formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. A simplified correction scheme that does not involve SCAN/SCAN + U compatibility terms still achieves an error reduction of 30% (25%). The method and tools demonstrated here can be applied to other classes of materials or to parameterize the corrections to optimize DFT + U performance for other target physical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Temperature gradient scale length measurement: A high accuracy application of electron cyclotron emission without calibration

Calibration is a crucial procedure in electron temperature (T{sub e}) inference from a typical electron cyclotron emission (ECE) diagnostic on tokamaks. Although the calibration provides an important multiplying factor for an individual ECE channel, the parameter ΔT{sub e}/T{sub e} is independent of any calibration. Since an ECE channel measures the cyclotron emission for a particular flux surface, a non-perturbing change in toroidal magnetic field changes the view of that channel. Hence the calibration-free parameter is a measure of T{sub e} gradient. B{sub T}-jog technique is presented here which employs the parameter and the raw ECE signals for direct measurement of electron temperature gradient scale length.

43 PARTICLE ACCELERATORS↗