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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

On the convergence of quantum resonant-state expansion

Completeness of the system of Stark resonant states is investigated for a one-dimensional quantum particle with the Dirac-delta potential exposed to an external homogeneous field. It is shown that the resonant series representation of a given wavefunction converges on the negative real axis while the series diverges on the positive axis. Despite the divergent nature of the resonant expansion, good approximations can be obtained in a compact spatial domain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol

Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronic excited state configuration.

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

The first principle investigations of structural and electronic properties of ZnTe

Structural and electronic properties of ZnTe are investigated within the framework of density functional theory. The pseudopotential method along with local density approximation and generalized gradient approximation for the exchange-correlation potential is used within the quantum espresso package. The optimized equilibrium lattice parameter, bulk modulus and its pressure derivative are determined. The electronic band structure, density of states and partial density of states are calculated. The results are compared with available theoretical calculations and experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Determination of current and rotational transform profiles in a current-carrying stellarator using soft x-ray emissivity measurements

In this research, collimated soft X-ray (SXR) emissivity measurements from multi-channel cameras on the Compact Toroidal Hybrid (CTH) tokamak/torsatron device are incorporated in the 3D equilibrium reconstruction code V3FIT to reconstruct the shape of flux surfaces and infer the current distribution within the plasma. Equilibrium reconstructions of sawtoothing plasmas that use data from both SXR and external magnetic diagnostics show the central safety factor to be near unity under the assumption that SXR iso-emissivity contours lie on magnetic flux surfaces. The reconstruction results are consistent with those using the external magnetic data and a constraint on the location of q = 1 surfaces determined from the sawtooth inversion surface extracted from SXR brightness profiles. The agreement justifies the use of approximating SXR emission as a flux function in CTH, at least within the core of the plasma, subject to the spatial resolution of the SXR diagnostics. Lastly, this improved reconstruction of the central current density indicates that the current profile peakedness decreases with increasing external transform and that the internal inductance is not a relevant measure of how peaked the current profile is in hybrid discharges.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles

Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) is a reliable and popular approach to the determination of electronic excitation energies. Recently, we have developed a rank-reduced CCSD (RR-CCSD) method that allows the ground-state coupled-cluster energy to be determined with low-rank cluster amplitudes. Here, we extend this approach to excited-state energies through a RR-EOM-CCSD method. We start from the EOM-CCSD energy functional and insert low-rank approximations to the doubles amplitudes. The result is an approximate EOM-CCSD method with only a quadratic number (in the molecular size) of free parameters in the wavefunction. Importantly, our formulation of RR-EOM-CCSD preserves the size intensivity of the excitation energy and size extensivity of the total energy. Numerical tests of the method suggest that accuracy on the order of 0.05–0.01 eV in the excitation energy is possible with 1% or less of the original number of wavefunction coefficients; accuracy of better than 0.01 eV can be achieved with about 4% or less of the free parameters. The amount of compression at a given accuracy level is expected to increase with the size of the molecule. The RR-EOM-CCSD method is a new path toward the efficient determination of accurate electronic excitation energies.

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

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Ice is one of the most important and interesting molecular crystals, exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now 20 distinct polymorphs; a structural diversity that arises from a delicate interplay of hydrogen bonding and van der Waals dispersion forces. This wealth of structures provides a stern test of electronic structure theories, with Density Functional Theory (DFT) often not able to accurately characterize the relative energies of the various ice polymorphs. Thanks to recent advances that enable the accurate and efficient treatment of molecular crystals with Diffusion Monte Carlo (DMC), we present here the DMC-ICE13 dataset; a dataset of lattice energies of 13 ice polymorphs. This dataset encompasses the full structural complexity found in the ambient and high-pressure molecular ice polymorphs, and when experimental reference energies are available, our DMC results deliver sub-chemical accuracy. Using this dataset, we then perform an extensive benchmark of a broad range of DFT functionals. Of the functionals considered, revPBE-D3 and RSCAN reproduce reference absolute lattice energies with the smallest error, while optB86b-vdW and SCAN+rVV10 have the best performance on the relative lattice energies. Our results suggest that a single functional achieving reliable performance for all phases is still missing, and that care is needed in the selection of the most appropriate functional for the desired application. The insights obtained here may also be relevant to liquid water and other hydrogen-bonded and dispersion-bonded molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?

Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z σ ) as iso-orbital indicator, performs remarkably well for both thermochemical properties as well as for barrier heights overcoming the paradoxical behavior of the well-known Perdew–Zunger self-interaction correction (PZSIC) method. In this work, we examine how well the LSIC method performs for the delocalization error. Our results show that both LSIC and PZSIC methods correctly describe the dissociation of $H$$^{+}_{2}$ and $H$$^{+}_{2}$ but LSIC is overall more accurate than the PZSIC method. Likewise, in the case of the vertical ionization energy of an ensemble of isolated He atoms, the LSIC and PZSIC methods do not exhibit delocalization errors. For the fractional charges, both LSIC and PZSIC significantly reduce the deviation from linearity in the energy vs number of electrons curve, with PZSIC performing superior for C, Ne, and Ar atoms while for Kr they perform similarly. The LSIC performs well at the endpoints (integer occupations) while substantially reducing the deviation. The dissociation of LiF shows both LSIC and PZSIC dissociate into neutral Li and F but only LSIC exhibits charge transfer from Li + to F – at the expected distance from the experimental data and accurate ab initio data. Overall, both the PZSIC and LSIC methods reduce the delocalization errors substantially.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Energy spectrum of ideal quantum dots controlled by an external electric field

We have constructed a theoretical model describing the energy spectrum and autoionisation probability for an ideal quantum dot in the external DC and AC electric fields, free of using the delta-potential approximation and perturbation theory. The wave functions of the electron quasi-stationary states under these conditions are calculated. To this end, we have elaborated a new method for regularising the Gamov wave function used to calculate the complex electron energy, describing both the energy spectrum of the system and the probability of the state decay (autoionisation). The oscillations of the Stark shift and the energy level width due to the DC electric field are found. It is shown that these oscillations essentially affect the energy spectrum of the quantum dot and principally cannot be described within the frameworks of perturbative approaches. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

ANISOTROPY OF TeV COSMIC RAYS AND OUTER HELIOSPHERIC BOUNDARIES

Cosmic rays in the energy range from about tens of GeV to several hundreds of TeV are observed on Earth, with an energy-dependent anisotropy of order 0.01%-0.1% and a consistent topology that appears to significantly change at higher energy. The nearest and most recent galactic cosmic-ray sources might stochastically dominate the observation and possibly explain a change in orientation of the anisotropy as a function of energy. However, the diffusion approximation is not able to explain its non-dipolar structure and, in particular, the significant contribution of small angular scale features. Particle propagation within the mean free path in the local interstellar medium might have a major role in determining the properties of galactic cosmic rays, such as their arrival distribution. In particular, scattering on perturbations induced in the local interstellar magnetic field by the heliosphere wake may cause a re-distribution of anisotropic cosmic rays below about 100 TeV toward the direction of the elongated heliotail and of the local interstellar magnetic field in the outer heliosphere. Such scattering processes are considered responsible for the observed TeV cosmic-ray global anisotropy and its fine angular structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

DELO-BEZIER FORMAL SOLUTIONS OF THE POLARIZED RADIATIVE TRANSFER EQUATION

We present two new accurate and efficient methods to compute the formal solution of the polarized radiative transfer equation. In this work, the source function and the absorption matrix are approximated using quadratic and cubic Bezier spline interpolants. These schemes provide second- and third-order approximations, respectively, and do not suffer from erratic behavior of the polynomial approximation (overshooting). The accuracy and the convergence of the new method are studied along with other popular solutions of the radiative transfer equation, using stellar atmospheres with strong gradients in the line-of-sight velocity and in the magnetic-field vector.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE DECAYING LONG-PERIOD OSCILLATION OF A STELLAR MEGAFLARE

We analyze and interpret the oscillatory signal in the decay phase of the U-band light curve of a stellar megaflare observed on 2009 January 16 on the dM4.5e star YZ CMi. The oscillation is well approximated by an exponentially decaying harmonic function. The period of the oscillation is found to be 32 minutes, the decay time about 46 minutes, and the relative amplitude 15%. As this observational signature is typical of the longitudinal oscillations observed in solar flares at extreme ultraviolet and radio wavelengths, associated with standing slow magnetoacoustic waves, we suggest that this megaflare may be of a similar nature. In this scenario, macroscopic variations of the plasma parameters in the oscillations modulate the ejection of non-thermal electrons. The phase speed of the longitudinal (slow magnetoacoustic) waves in the flaring loop or arcade, the tube speed, of about 230 km s{sup -1} would require a loop length of about 200 Mm. Other mechanisms, such as standing kink oscillations, are also considered.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Photoionization of the I 4d and valence orbitals of methyl iodide

Here, the photoabsorption and photoionization dynamics of the I 4d and valence orbitals in methyl iodide have been studied both experimentally and theoretically. Synchrotron radiation has been employed to measure the total ion yield in the vicinity of the I 4d ionization thresholds. The observed structure, due to excitations into Rydberg or valence states, has been assigned using transition energies and relative intensities computed with time-dependent density functional theory within the Tamm–Dancoff approximation. Photoelectron spectra, recorded with plane polarized radiation in two polarization geometries, have allowed the effect of autoionization on the valence electron angular distributions to be investigated. The spectra obtained at photon energies of 50.62 and 52.34 eV, coinciding respectively with the I 4d 5/2 → σ* and 4d 3/2 → σ* transitions, reveal, in addition to valence shell photoelectron bands, features not associated with simple photoionization of the parent molecule. High resolution photoelectron spectra of the I 4d main-lines display structure resulting from spin–orbit coupling and molecular field splitting. The binding energies of the five states contributing to the (I 4d) -1 ionization have been determined. The iodine (in CH 3 I) N 45 VV Auger spectrum has been measured and the observed structure has been assigned using the core hole binding energies derived in the present work together with established ionization energies of the doubly charged ion. The experimentally determined Auger electron angular distributions have been discussed in relation to the theoretical angular distribution parameter characterizing the spatial alignment of molecular axes in the (I 4d) -1 state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Bias due to neutrinos must not uncorrect'd go

It is a well known fact that galaxies are biased tracers of the distribution of matter in the Universe. The galaxy bias is usually factored as a function of redshift and scale, and approximated as being scale-independent on large, linear scales. In cosmologies with massive neutrinos, the galaxy bias defined with respect to the total matter field (cold dark matter, baryons, and non-relativistic neutrinos) also depends on the sum of the neutrino masses M ν , and becomes scale-dependent even on large scales. This effect has been usually neglected given the sensitivity of current surveys. Yet, it becomes a severe systematic for future surveys aiming to provide the first detection of non-zero M ν . The effect can be corrected for by defining the bias with respect to the density field of cold dark matter and baryons, rather than the total matter field. In this work, we provide a simple prescription for correctly mitigating the neutrino-induced scale-dependent bias effect in a practical way. We clarify a number of subtleties regarding how to properly implement this correction in the presence of redshift-space distortions and non-linear evolution of perturbations. We perform a Markov Chain Monte Carlo analysis on simulated galaxy clustering data that match the expected sensitivity of the Euclid survey. We reveal that the neutrino-induced scale-dependent bias can lead to important shifts in both the inferred mean value of M ν , as well as its uncertainty, and provide an analytical explanation for the magnitude of the shifts. We show how these shifts propagate to the inferred values of other cosmological parameters correlated with M ν , such as the cold dark matter physical density Ω cdm h 2 and the scalar spectral index n s . In the end, we find that correctly accounting for the neutrino-induced scale-dependent bias will be of crucial importance for future galaxy clustering analyses. We encourage the cosmology community to correctly account for this effect using the simple prescription we present in our work. The tools necessary to easily correct for the neutrino-induced scale-dependent bias will be made publicly available in an upcoming release of the Boltzmann solver CLASS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Size- and temperature-dependent magnetization of iron nanoclusters

In this paper, the magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics simulations coupled to molecular dynamics, using a distance-dependent exchange interaction. Finite-size effects in the total magnetization as well as the influence of the free surface and the surface/core proportion of the nanoclusters are analyzed in detail for a wide temperature range, going beyond the cluster and bulk Curie temperatures. Comparison is made with experimental data and with theoretical models based on the mean-field Ising model adapted to small clusters, and taking into account the influence of low coordinated spins at free surfaces. Our results for the temperature dependence of the average magnetization per atom M (T), including the thermalization of the transnational lattice degrees of freedom, are in very good agreement with available experimental measurements on small Fe nanoclusters. In contrast, significant discrepancies with experiment are observed if the translational degrees of freedom are artificially frozen. The finite-size effects on M (T) are found to be particularly important near the cluster Curie temperature. Simulated magnetization above the Curie temperature scales with cluster size as predicted by models assuming short-range magnetic ordering. Analytical approximations to the magnetization as a function of temperature and size are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Extracting correlation effects from momentum-resolved electron energy loss spectroscopy: Synergistic origin of the dispersion kink in Bi 2.1 Sr 1.9 CaCu 2 O 8 + x

We employ momentum-resolved electron energy loss spectroscopy (M-EELS) on Bi 2.1 Sr 1.9 CaCu 2 O 8 + x to resolve the issue of the kink feature in the electron dispersion widely observed in the cuprates. To this end, we utilize the GW approximation to relate the density response function measured in M-EELS to the self-energy, isolating contributions from phonons, electrons, and the momentum dependence of the effective interaction to the decay rates. The phononic contributions, present in the M-EELS spectra due to electron-phonon coupling, lead to kink features in the corresponding single-particle spectra at energies between 40 and 80 meV, independent of the doping level. We find that a repulsive interaction constant in momentum space is able to yield the kink attributed to phonons in ARPES. Hence, our analysis of the M-EELS spectra points to local repulsive interactions as a factor that enhances the spectroscopic signatures of electron-phonon coupling in cuprates. We conclude that the strength of the kink feature in cuprates is determined by the combined action of electron-phonon coupling and electron-electron interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic structure of chromium trihalides beyond density functional theory

In this work, we explore the electronic band structure of freestanding monolayers of chromium trihalides Cr X 3 , X = Cl, Br, I, within an advanced ab initio theoretical approach based on the use of Green's function functionals. We compare the local density approximation with the quasiparticle self-consistent GW (QS GW ) approximation and its self-consistent extension ( QS G W ^ ) by solving the particle-hole ladder Bethe-Salpeter equations to improve the effective interaction W . We show that, at all levels of theory, the valence band consistently changes shape in the sequence Cl → Br → I , and the valence band maximum shifts from the M point to the Γ point. By analyzing the dynamic and momentum-dependent self-energy, we show that QS G W ^ adds to the localization of the systems in comparison with QS GW , thereby leading to a narrower band and reduced amount of halogens in the valence band manifold. Further analysis shows that X = Cl is most strongly correlated, and X = I is least correlated (most bandlike) as the hybridization between Cr d and X p enhances in the direction Cl → Br → I . For CrBr 3 and CrI 3 , we observe remarkable differences between the QS GW and QS G W ^ valence band structures, while their eigenfunctions are very similar. We show that weak perturbations, like moderate strain, weak changes to the d - p hybridization, and adding small U , can flip the valence band structures between these two solutions in these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structural and electronic properties of rare-earth chromites: A computational and experimental study

Here, in this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula R⁢ CrO 3 , where R⁢ represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were synthesized through a facile citrate route. X-ray diffraction, Raman spectroscopy, and UV-Visible spectroscopy were utilized to reveal the structural evolutions in R⁢ ⁢CrO 3 . The lattice parameters, Cr 3+ –O 2 –Cr 3+ bond angle, and CrO 6 octahedral distortions were found to strongly depend on the ionic radii of R⁢ . First-principles calculations based on density-functional theory within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and strongly constrained and appropriately normed (SCAN) meta-GGA were also employed to calculate the structural and electronic properties of R⁢ ⁢CrO 3 . The ground-state energy, lattice constants, electronic structures, and density of states of R⁢ ⁢CrO 3 were calculated. These provide some insights into the electronic characteristics of the R⁢ ⁢CrO 3 compounds. The calculated values of lattice parameters and band gaps with Hubbard U correction (SCAN+ U ) agree well with values measured experimentally and show more accuracy in predicting the ground-state crystal structure and band structure compared to PBE+ U approximation. The band gap of R⁢ ⁢CrO 3 is found to be independent of the ionic radii of R⁢ from both experiments and calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗