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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Noise robust detection of quantum phase transitions

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple “phaselike” regions characterized by distinct ground-state configurations. Using preoptimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and nonadiabatic conical intersections in electronic structure calculations. Published by the American Physical Society 2024

Lively, Kevin (ORCID:0000000320981494)↗
DOE OSTI2022

First-order and gradual phase transitions of ethane confined in MCM-41

The first-order phase transition of ethane confined in MCM-41, i.e., capillary condensation, has been measured using an isochoric cooling procedure by differential scanning calorimetry (DSC) under conditions ranging from 206 K and 1.1 bar up to the pore critical point (PCP). The PCP has also been determined using the three-line method developed earlier based on the vanishing heat of phase transition. As in the bulk phase, no first-order phase transition can occur above the critical point, which also implies that vapor can transform into liquid gradually by following a path around the critical point through the supercritical region. For the first time, the gradual phase transition is demonstrated with ethane in MCM-41, which is achieved through a multistep process with paths proceeding around the PCP without crossing the capillary-condensation curve. Finally, the occurrence of the gradual phase transition in nanopores, thus the confined supercriticality, is confirmed while our consistent DSC measurements are also well demonstrated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Intersystem-crossing and phosphorescence rates in fac-Ir{sup III}(ppy){sub 3}: A theoretical study involving multi-reference configuration interaction wavefunctions

We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the phenylpyridyl moieties. In our best quantum chemical model, we obtain phosphorescence decay times of 264 μs, 13 μs, and 0.9 μs, respectively, for the T{sub 1,I}, T{sub 1,II}, and T{sub 1,III} fine-structure levels in dichloromethane (DCM) solution. In addition to reproducing the correct orders of magnitude for the individual phosphorescence emission probabilities, our theoretical study gives insight into the underlying mechanisms. In terms of intensity borrowing from spin-allowed transitions, the low emission probability of the T{sub 1,I} substate is caused by the mutual cancellation of contributions from several singlet states to the total transition dipole moment. Their contributions do not cancel but add up in case of the much faster T{sub 1,III} → S{sub 0} emission while the T{sub 1,II} → S{sub 0} emission is dominated by intensity borrowing from a single spin-allowed process, i.e., the S{sub 2} → S{sub 0} transition.

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

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

From biological neural networks to thinking machines: Transitioning biological organizational principles to computer technology

The three-dimensional organization of the vestibular macula is under study by computer assisted reconstruction and simulation methods as a model for more complex neural systems. One goal of this research is to transition knowledge of biological neural network architecture and functioning to computer technology, to contribute to the development of thinking computers. Maculas are organized as weighted neural networks for parallel distributed processing of information. The network is characterized by non-linearity of its terminal/receptive fields. Wiring appears to develop through constrained randomness. A further property is the presence of two main circuits, highly channeled and distributed modifying, that are connected through feedforward-feedback collaterals and biasing subcircuit. Computer simulations demonstrate that differences in geometry of the feedback (afferent) collaterals affects the timing and the magnitude of voltage changes delivered to the spike initiation zone. Feedforward (efferent) collaterals act as voltage followers and likely inhibit neurons of the distributed modifying circuit. These results illustrate the importance of feedforward-feedback loops, of timing, and of inhibition in refining neural network output. They also suggest that it is the distributed modifying network that is most involved in adaptation, memory, and learning. Tests of macular adaptation, through hyper- and microgravitational studies, support this hypothesis since synapses in the distributed modifying circuit, but not the channeled circuit, are altered. Transitioning knowledge of biological systems to computer technology, however, remains problematical.

Ross, Muriel D.↗
DOE OSTI2017

Forecasting the Impact of Stellar Activity on Transiting Exoplanet Spectra

Exoplanet host star activity, in the form of unocculted starspots or faculae, alters the observed transmission and emission spectra of the exoplanet. This effect can be exacerbated when combining data from different epochs if the stellar photosphere varies between observations due to activity. Here, we present a method to characterize and correct for relative changes due to stellar activity by exploiting multi-epoch (⩾2 visits/transits) observations to place them in a consistent reference frame. Using measurements from portions of the planet’s orbit where negligible planet transmission or emission can be assumed, we determine changes to the stellar spectral amplitude. With the analytical methods described here, we predict the impact of stellar variability on transit observations. Supplementing these forecasts with Kepler-measured stellar variabilities for F-, G-, K-, and M-dwarfs, and predicted transit precisions by the James Webb Space Telescope’s (JWST) NIRISS, NIRCam, and MIRI, we conclude that stellar activity does not impact infrared transiting exoplanet observations of most presently known or predicted TESS targets by current or near-future platforms, such as JWST, as activity-induced spectral changes are below the measurement precision.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Abstract Highly correlated systems, in particular those that include transition metals, are ubiquitous in catalysis. The significant static correlation found in such systems is often poorly accounted for using Kohn Sham density functional theory methods, as they are single determinantal in nature. Applications to catalysis of more rigorous and appropriate multiconfigurational methods have been reported in select instances, but their use remains rare. We discuss obstacles that hinder the routine application of multireference (MR) wave function theoretical calculations to catalytic systems and the current state of the art with respect to removing those obstacles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

A modified coupled pair functional approach

A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for ground state dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.

Chong, D. P.↗
DOE OSTI2016

Effects of the preparation processes on structural, electronic, and optical properties of LaHoO{sub 3}

Highlights: • The preparation of LaHoO{sub 3} by combustion and hydrothermal techniques was performed. • The crystal structure and characterization of the synthesized oxides were carried out. • The lattice distortions have effects on Raman, luminescence and optical band gap. • Electronic properties and band structure have been carried out by DFT method. • Sample prepared by hydrothermal process gives higher emission intensities. - ABSTRACT: Lanthanum holmium oxide (LaHoO{sub 3}) was synthesized using combustion and hydrothermal processes in order to compare the effects of preparation method on structural, electronic, and optical properties. For this purpose, the as-prepared samples were characterized with infrared spectroscopy, Raman scattering, X-ray diffraction, and scanning electronic microscopy. The Rietveld refinements structure of as-prepared samples show that lattice distortions and volume expansion were obtained for LaHoO{sub 3} synthesized with hydrothermal method compared to combustion process. The luminescence properties were investigated upon 488 and 750 nm laser excitations. The emission curves show the presence of characteristic Ho{sup 3+} transitions with a higher emission intensity for a sample prepared by hydrothermal method than the one obtained by combustion process. The structures properties effects on the band structure and the density of states were realized via generalized gradient approximation functional with Hubbard correction. The lattice distortions were found to have effects on Raman, luminescence and optical band gap.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A BLIND METHOD TO DETREND INSTRUMENTAL SYSTEMATICS IN EXOPLANETARY LIGHT CURVES

The study of the atmospheres of transiting exoplanets requires a photometric precision, and repeatability, of one part in ∼10{sup 4}. This is beyond the original calibration plans of current observatories, hence the necessity to disentangle the instrumental systematics from the astrophysical signals in raw data sets. Most methods used in the literature are based on an approximate instrument model. The choice of parameters of the model and their functional forms can sometimes be subjective, causing controversies in the literature. Recently, Morello et al. (2014, 2015) have developed a non-parametric detrending method that gave coherent and repeatable results when applied to Spitzer/IRAC data sets that were debated in the literature. Said method is based on independent component analysis (ICA) of individual pixel time-series, hereafter “pixel-ICA”. The main purpose of this paper is to investigate the limits and advantages of pixel-ICA on a series of simulated data sets with different instrument properties, and a range of jitter timescales and shapes, non-stationarity, sudden change points, etc. The performances of pixel-ICA are compared against the ones of other methods, in particular polynomial centroid division, and pixel-level decorrelation method. We find that in simulated cases pixel-ICA performs as well or better than other methods, and it also guarantees a higher degree of objectivity, because of its purely statistical foundation with no prior information on the instrument systematics. The results of this paper, together with previous analyses of Spitzer/IRAC data sets, suggest that photometric precision and repeatability of one part in 10{sup 4} can be achieved with current infrared space instruments.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Scattering of helium nozzle beams from LiF/001/ and NaCl/001/ crystal surfaces. I - Elastic and inelastic transitions

Nozzle-type atomic beams and time-of-flight detection methods are employed in studies of the scattering of thermal-energy He-4 atoms from LiF (001) and NaCl (001) surfaces under conditions where diffraction is observed and where substantial inelastic scattering occurs. Intensity and speed-distribution measurements are obtained for the portion of the scattering within the plane of incidence. For these measurements, incident-beam orientation with respect to target (polar angle and azimuth), incident-beam de Broglie wavelength (0.38-0.60 A), and crystal temperature (300-1000 K) are varied. For LiF, the measured intensity distributions exhibit sharp peaks comprised essentially of elastically scattered atoms and corresponding to up to third-order diffraction, inelastic scattering in the form of local dispersion about each of the elastic peaks, and a component of nominally diffuse scattering distributed below and between the peaks. For NaCl, the same general types of scattering are observed, with elastic scattering less prevalent, intensity peaks not as sharp, and dispersions of inelastic scattering harder to resolve.

Bledsoe, J. R.↗
NASA NTRS1976

Pressure transition of AlP to a conductive phase

A direct simultaneous electric resistance method of comparison with ZnS and GaP is used to show that AlP becomes conductive at a pressure equal to or less than that of ZnS, which has been shown to transform at a pressure slightly less than that for ZnS and at a pressure considerably less than that for GaP. There are two possible explanations for this behavior: (1) the conductive phase of AlP observed is not the beta-tin phase, or (2) the theoretical predictions are in error.

Wanagel, J.↗
NASA NTRS1994

Performance of Renormalization Group Algebraic Turbulence Model on Boundary Layer Transition Simulation

The RNG-based algebraic turbulence model, with a new method of solving the cubic equation and applying new length scales, is introduced. An analysis is made of the RNG length scale which was previously reported and the resulting eddy viscosity is compared with those from other algebraic turbulence models. Subsequently, a new length scale is introduced which actually uses the two previous RNG length scales in a systematic way to improve the model performance. The performance of the present RNG model is demonstrated by simulating the boundary layer flow over a flat plate and the flow over an airfoil.

Ahn, Kyung H.↗
NASA NTRS2006

Optical profile determining apparatus and associated methods including the use of a plurality of wavelengths in the reference beam and a plurality of wavelengths in a reflective transit beam

An optical profile determining apparatus includes an optical detector and an optical source. The optical source generates a transmit beam including a plurality of wavelengths, and generates a reference beam including the plurality of wavelengths. Optical elements direct the transmit beam to a target, direct a resulting reflected transmit beam back from the target to the optical detector, and combine the reference beam with the reflected transmit beam so that a profile of the target is based upon fringe contrast produced by the plurality of wavelengths in the reference beam and the plurality of wavelengths in the reflected transmit beam.

Montgomery, Robert M.↗
DOE OSTI2013

Methods for preparing materials for lithium ion batteries

A process for preparing transition metal particles with a gradient in composition from the core of the particle to the outer layers. In particular, the process involves contacting a first transition metal solution with a second transition metal solution to form a transition metal source solution under specific process conditions. The transition metal particles with desired composition gradients are precipitated from the transition metal source solution. The transition metal particles may be combined with metals such as lithium to form cathode active metal oxides.

25 ENERGY STORAGE↗
DOE OSTI2023

Trace gas detection with 2-photon, 2-color, cavity ring-down spectroscopy

In one aspect, a method of detecting a trace gas is disclosed. The method includes containing the trace gas in an optical cavity. The method further includes injecting a first laser light from a first laser into the optical cavity causing the trace gas to transition from an energy state lower that a first excited energy state to the first excited energy state, and injecting a second laser light from a second laser into the optical cavity causing the trace gas to transition from the first excited energy state to a second excited energy state. The method includes measuring, by a detector, a first cavity ringdown intensity as a function of time after turning off the second laser with the first laser on, and a second cavity ringdown intensity as a function of time after turning off the second laser with the first laser off.

McCartt, Daniel↗