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DOE OSTI2013

A direct measurement of the mean occupation function of quasars: Breaking degeneracies between halo occupation distribution models

Recent work on quasar clustering suggests a degeneracy in the halo occupation distribution constrained from two-point correlation functions. To break this degeneracy, we make the first empirical measurement of the mean occupation function (MOF) of quasars at z ∼ 0.2 by matching quasar positions with groups and clusters identified in the MaxBCG sample. We fit two models to the MOF, a power law and a four-parameter model. The number distribution of quasars in host halos is close to Poisson, and the slopes of the MOF obtained from our best-fit models (for the power-law case) favor an MOF that monotonically increases with halo mass. The best-fit slopes are 0.53 ± 0.04 and 1.03 ± 1.12 for the power-law model and the four-parameter model, respectively. We measure the radial distribution of quasars within dark matter halos and find it to be adequately described by a power law with a slope –2.3 ± 0.4. We measure the conditional luminosity function (CLF) of quasars and show that there is no evidence that quasar luminosity depends on host halo mass, similar to the inferences drawn from clustering measurements. We also measure the conditional black hole mass function (CMF) of our quasars. Although the results are consistent with no dependence on halo mass, we observe a slight indication of downsizing of the black hole mass function. The lack of halo mass dependence in the CLF and CMF shows that quasars residing in galaxy clusters have characteristic luminosity and black hole mass scales.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Equations of state and transport properties of mixtures in the warm dense regime

We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide region of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Majorana Edge Modes in Isolated Wires

Topological superconductors are believed to host exotic quasiparticle excitations known as Majorana zero modes (MZMs), with much of the evidence based on BCS mean-field theory. The direct application of mean-field arguments is tenuous in finite, isolated systems relevant in some experiments. Here, we develop a new correlation-based method for identifying MZMs in interacting, number-conserving systems. Using the density matrix renormalization group, we study fermion number-conserving models with long-range interactions, which under periodic boundary conditions exhibit robust topological and nontopological superconductivity, tuned by the strength of interaction [Ortiz et al., Phys. Rev. Lett. 113, 267002 (2014)]. We find evidence that, on the topological side, Majorana edge modes appear in open chains, manifesting as the vanishing of the energy splitting between odd- and even-parity ground states with increasing system size. Additionally, off-diagonal two-point correlation functions show nonlocal, parity-dependent edge effects. These correlations reveal the spatial structure of Majorana modes in the many-body wave function. We show that the correlation diagnostic applies broadly, including to short-range interacting models, where topological superconductivity is more fragile due to the absence of a bulk excitation gap.

Thomas-Markarian, Jaden↗

DOE OSTI2018

Hybrid functional pseudopotentials

The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials. However, routine hybrid density functional calculations at present still rely on generalized gradient approximation pseudopotentials due to the lack of hybrid functional pseudopotentials. Here, we present a scheme for generating hybrid functional pseudopotentials, and we analyze the importance of pseudopotential density functional consistency for hybrid functionals. For the PBE0 hybrid functional, we benchmark our pseudopotentials for structural parameters and fundamental electronic gaps of the Gaussian-2 (G2) molecular dataset and some simple solids. Our results demonstrate that using our PBE0 pseudopotentials in PBE0 calculations improves agreement with respect to all-electron calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗

DOE OSTI2015

Fluid-solid transition in simple systems using density functional theory

A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard–Jones potential and the full Lennard–Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Exponential Bound for the Heating Rate of Periodically Driven Spin Systems

For the nuclear spin system of a solid in the presence of an inhomogeneous magnetic field, we have found a rigorous bound for the heating rate of the system under the action of a high-frequency magnetic field, which is applied, for example, to create effective Hamiltonians. We consider the autocorrelation function (ACF) of a spin rotating in a local field whose fluctuations are specified by a Gaussian random process. The correlation function of a random field is taken as the sum of a static inhomogeneous contribution and a time-dependent contribution expressed self-consistently via the spin ACF. The ACF singularities on the imaginary time axis whose coordinates determine the exponents of exponential asymptotics in the high-frequency domain are investigated. The dependences of the coordinates on field inhomogeneity for various approximations have been derived. The wing of the ACF spectrum in the cumulant approximation is shown to serve as a rigorous upper bound for the wing of the ACF spectrum and, consequently, for the heating rate of the system when subjected to variable magnetic fields. We have established that randomly distributed inhomogeneous magnetic fields increase the wings of the ACF spectra and, thus, speed up the system’s heating.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Peculiar velocities in redshift space: formalism, N-body simulations and perturbation theory

Direct measurements of peculiar velocities of galaxies and clusters of galaxies can in principle provide explicit information on the three dimensional mass distribution, but this information is modulated by the fact that velocity field is sampled at galaxy positions, and is thus probing galaxy momentum. We derive expressions for the cross power spectrum between the density and momentum field and the auto spectrum of the momentum field in redshift space, by extending the distribution function method to these statistics. The resulting momentum cross and auto power spectra in redshift space are expressed as infinite sums over velocity moment correlators in real space, as is the case for the density power spectrum in redshift space. We compute each correlator using Eulerian perturbation theory (PT) and halo biasing model and compare the resulting redshift-space velocity statistics to those measured from N-body simulations for both dark matter and halos. We find that in redshift space linear theory predictions for the density-momentum cross power spectrum as well as for the momentum auto spectrum fail to predict the N-body results at very large scales. On the other hand, our nonlinear PT prediction for these velocity statistics, together with real-space power spectrum for dark matter from simulations, improves the accuracy for both dark matter and halos. We also present the same analysis in configuration space, computing the redshift-space pairwise mean infall velocities and velocity correlation function and compare to nonlinear PT.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Halo Intrinsic Alignment: Dependence on Mass, Formation Time, and Environment

In this paper we use high-resolution cosmological simulations to study halo intrinsic alignment and its dependence on mass, formation time, and large-scale environment. In agreement with previous studies using N -body simulations, it is found that massive halos have stronger alignment. For the first time, we find that for a given halo mass older halos have stronger alignment and halos in cluster regions also have stronger alignment than those in filaments. To model these dependencies, we extend the linear alignment model with inclusion of halo bias and find that the halo alignment with its mass and formation time dependence can be explained by halo bias. However, the model cannot account for the environment dependence, as it is found that halo bias is lower in clusters and higher in filaments. Our results suggest that halo bias and environment are independent factors in determining halo alignment. We also study the halo alignment correlation function and find that halos are strongly clustered along their major axes and less clustered along the minor axes. The correlated halo alignment can extend to scales as large as 100 h {sup −1} Mpc, where its feature is mainly driven by the baryon acoustic oscillation effect.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta

The geometry optimization of 2-amino-5-nitroprydinium trifluoroacetate molecule was carried out by using Becke’s three-parameter exchange functional in conjunction with the Lee-Yang-Parr correlation functional (B3LYP) level of density functional theory (DFT) and 6-311++G(d,p) basis set at GAUSSIAN 09 program. The vibration spectrum of the title compound was simulated to predict the presence of functional groups and their vibrational modes. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were calculated at the same level, and the obtained small energy gap shows that charge transfer occurs in the title compound. The molecular dipole moment, polarizability and hyperpolarizability parameters were determined to evaluate nonlinear optical efficiency of the title compound. Finally, the {sup 13}C and {sup 1}H Nuclear Magnetic Resonance (NMR) chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method. All of the calculations were carried out by using GAUSSIAN 09 program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2004

Accurate Calculation of Oscillator Strengths for CI II Lines Using Non-orthogonal Wavefunctions

Non-orthogonal orbitals technique in the multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities for allowed and intercombination lines in Cl II. The relativistic corrections are included through the Breit-Pauli Hamiltonian. The Cl II wave functions show strong term dependence. The non-orthogonal orbitals are used to describe the term dependence of radial functions. Large sets of spectroscopic and correlation functions are chosen to describe adequately strong interactions in the 3s(sup 2)3p(sup 3)nl (sup 3)Po, (sup 1)Po and (sup 3)Do Rydberg series and to properly account for the important correlation and relaxation effects. The length and velocity forms of oscillator strength show good agreement for most transitions. The calculated radiative lifetime for the 3s3p(sup 5) (sup 3)Po state is in good agreement with experiment.

Tayal, S. S.↗

DOE OSTI2015

The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

In order to study the interplay between dynamical heterogeneities and structural properties of bulk liquid water in the temperature range 130–350 K, thus including the supercooled regime, we use the explicit trend of the distribution functions of some molecular properties, namely, the rotational relaxation constants, the atomic mean-square displacements, the relaxation of the cross correlation functions between the linear and squared displacements of H and O atoms of each molecule, the tetrahedral order parameter q and, finally, the number of nearest neighbors (NNs) and of hydrogen bonds (HBs) per molecule. Two different potentials are considered: TIP4P-Ew and a model developed in this laboratory for the study of nanoconfined water. The results are similar for the dynamical properties, but are markedly different for the structural characteristics. In particular, for temperatures higher than that of the dynamic crossover between “fragile” (at higher temperatures) and “strong” (at lower temperatures) liquid behaviors detected around 207 K, the rotational relaxation of supercooled water appears to be remarkably homogeneous. However, the structural parameters (number of NNs and of HBs, as well as q) do not show homogeneous distributions, and these distributions are different for the two water models. Another dynamic crossover between “fragile” (at lower temperatures) and “strong” (at higher temperatures) liquid behaviors, corresponding to the one found experimentally at T{sup ∗} ∼ 315 ± 5 K, was spotted at T{sup ∗} ∼ 283 K and T{sup ∗} ∼ 276 K for the TIP4P-Ew and the model developed in this laboratory, respectively. It was detected from the trend of Arrhenius plots of dynamic quantities and from the onset of a further heterogeneity in the rotational relaxation. To our best knowledge, it is the first time that this dynamical crossover is detected in computer simulations of bulk water. On the basis of the simulation results, the possible mechanisms of the two crossovers at molecular level are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Parity-violating and anisotropic correlations in pseudoscalar inflation

A pseudo-scalar inflaton field can have interesting phenomenological signatures associated with parity violation. The existing analyses of these signatures typically assume statistical isotropy. In the present work we instead investigate the possibility that a pseudo-scalar inflaton is coupled to a vector field carrying a small but non-negligible vacuum expectation value (vev) coherent over our Hubble patch. We show that, in such case, correlators involving the primordial curvature perturbations and gravitational waves violate both statistical isotropy and parity symmetry. We compute the Cosmic Microwave Background (CMB) temperature anisotropies (T) and polarization (E/B) generated by these primordial modes. The CMB two-point correlation functions present distinct signals of broken rotational and parity invariance. Specifically, we find non-vanishing TT, TE, EE and BB correlators between ℓ{sub 1} and ℓ{sub 2} = ℓ{sub 1} ± 1 multipoles, and non-vanishing TB and EB correlators between ℓ{sub 1} and ℓ{sub 2} = ℓ{sub 1} ± 2 multipoles. Such signatures are specific of the models under consideration and they cannot be generated if one of parity and isotropy is preserved. As a specific example we consider the simple case in which the vector field has just an ''electric'' background component decaying in the standard way as a{sup −2}. In this case a strong scale-dependent quadrupolar modulation of the primordial power spectra is generated and we find that almost noiseless data of the large-scale temperature and E-mode polarization anisotropies (like, e.g., the ones provided by WMAP or Planck) should be able to constrain the quadrupolar amplitude coefficients g{sub 2M} of the primordial scalar power spectrum (normalized at the pivot scale comparable to the present horizon size k{sup −1}{sub 0} = 14 Gpc) down to g{sub 2M} = 30 (68%CL)

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Advection of passive magnetic field by the Gaussian velocity field with finite correlations in time and spatial parity violation

Using the field theoretic renormalization group technique the model of passively advected weak magnetic field by an incompressible isotropic helical turbulent flow is investigated up to the second order of the perturbation theory (two-loop approximation) in the framework of an extended Kazantsev-Kraichnan model of kinematic magnetohydrodynamics. Statistical fluctuations of the velocity field are taken in the form of a Gaussian distribution with zero mean and defined noise with finite correlations in time. The two-loop analysis of all possible scaling regimes is done and the influence of helicity on the stability of scaling regimes is discussed and shown in the plane of exponents ɛ − η, where ɛ characterizes the energy spectrum of the velocity field in the inertial range E ∞ k{sup 1−2ε}, and η is related to the correlation time at the wave number k which is scaled as k {sup −2+η}. It is shown that in non-helical case the scaling regimes of the present vector model are completely identical and have also the same properties as those obtained in the corresponding model of passively advected scalar field. Besides, it is also shown that when the turbulent environment under consideration is helical then the properties of the scaling regimes in models of passively advected scalar and vector (magnetic) fields are essentially different. The results demonstrate the importance of the presence of a symmetry breaking in a given turbulent environment for investigation of the influence of an internal tensor structure of the advected field on the inertial range scaling properties of the model under consideration and will be used in the analysis of the influence of helicity on the anomalous scaling of correlation functions of passively advected magnetic field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Distortions of a Rectangular Radio Pulse with Chaotic Carrier in a Dispersive Resonantly Absorbing Gas Medium

We briefly describe the possible character and peculiarities of dispersion-induced distortions of a rectangular pulse with chaotic carrier modeled using the third-order Chebyshev map of the first kind propagating in a resonantly absorbing gas medium. It is established that, as the pulse goes away from the radiator, its envelope exhibits transformation toward a noiselike shape. In a rather wide region of parameters of the dispersive medium, distortions of the envelope are not accompanied by breakage or principal changes of its autocorrelation and frequency correlation functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Galaxy redshift surveys with sparse sampling

Survey observations of the three-dimensional locations of galaxies are a powerful approach to measure the distribution of matter in the universe, which can be used to learn about the nature of dark energy, physics of inflation, neutrino masses, etc. A competitive survey, however, requires a large volume (e.g., V{sub survey} ∼ 10Gpc{sup 3}) to be covered, and thus tends to be expensive. A ''sparse sampling'' method offers a more affordable solution to this problem: within a survey footprint covering a given survey volume, V{sub survey}, we observe only a fraction of the volume. The distribution of observed regions should be chosen such that their separation is smaller than the length scale corresponding to the wavenumber of interest. Then one can recover the power spectrum of galaxies with precision expected for a survey covering a volume of V{sub survey} (rather than the volume of the sum of observed regions) with the number density of galaxies given by the total number of observed galaxies divided by V{sub survey} (rather than the number density of galaxies within an observed region). We find that regularly-spaced sampling yields an unbiased power spectrum with no window function effect, and deviations from regularly-spaced sampling, which are unavoidable in realistic surveys, introduce calculable window function effects and increase the uncertainties of the recovered power spectrum. On the other hand, we show that the two-point correlation function (pair counting) is not affected by sparse sampling. While we discuss the sparse sampling method within the context of the forthcoming Hobby-Eberly Telescope Dark Energy Experiment, the method is general and can be applied to other galaxy surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Accurately predicting the spin splitting energy of chemical species is important for understanding their reactivity and magnetic properties, but it is very challenging, especially for molecules containing transition metals. One impediment to progress is the scarcity of accurate benchmark data. Here we report a set of calculations designed to yield reliable benchmarks for simple transition-metal complexes that can be used to test density functional methods that are affordable for large systems of more practical interest. Various wave function methods are tested against experiment for Fe 2+ , Fe 3+ , and Co 3+ , including CASSCF, CASPT2, CASPT3, MRCISD, MRCISD+Q, ACPF, AQCC, CCSD(T), and CASPT2/CCSD(T) and also a new method called CASPT2.5, which is performed by taking the average of the CASPT2 and CASPT3 energies. Furthermore, we find that MRCISD+Q, ACPF, and AQCC require smaller active spaces for good accuracy than are required by CASPT2 and CASPT3, and this aspect may be important for calculations on larger molecules; here we find that CASPT2.5 extrapolated to a complete basis set is the most suitable method—in terms of computational cost and in terms of accuracy on monatomic systems—and therefore we chose this method for molecular benchmarks. Then Kohn–Sham density functional calculations with 60 exchange-correlation functionals are tested for FeF 2 , FeCl 2 , and CoF 2 . We find that MN15-L, M06-SX, and revM06 have very good agreement with CASPT2.5 benchmarks in terms of both the spin splitting energy and the optimized geometry for each spin state. In addition, we recommend def2-TZVP as the most suitable basis set to perform density functional calculations for molecular spin splitting energies; extra polarization functions in the basis set do not help to increase the accuracy of the spin splitting energy in KS calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗