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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Computer simulation of surface-enhanced Raman scattering in nanostructured metamaterials

The simulation of local field fluctuations and surface-enhanced Raman scattering in percolation systems at the percolation threshold is described. An approximate real-space renormalization group method was used in the simulation. It allows one to radically reduce the computation time compared to an exact calculation and to obtain detailed information about the electromagnetic field. The local fields in real macroscopic systems can be calculated by using this approximation. A computer simulation of the local fields in metal island (percolation) films has been performed by the developed method. The calculation has confirmed the existence of giant local field fluctuations. In turn, the local electric field excites Raman scattering. The local fields of surface-enhanced Raman scattering have been calculated for the first time. The dependence of the Raman scattering enhancement factor on the reference frequency and Stokes shift has been derived. An experimental observation of this dependence could be considered as a confirmation of the electromagnetic nature of the enhancement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Renormalization of quantum discord and Bell nonlocality in the XXZ model with Dzyaloshinskii–Moriya interaction

In this paper, we have investigated the dynamical behaviors of the two important quantum correlation witnesses, i.e. geometric quantum discord (GQD) and Bell–CHSH inequality in the XXZ model with DM interaction by employing the quantum renormalization group (QRG) method. The results have shown that the anisotropy suppresses the quantum correlations while the DM interaction can enhance them. Meanwhile, using the QRG method we have studied the quantum phase transition of GQD and obtained two saturated values, which are associated with two different phases: spin-fluid phase and the Néel phase. It is worth mentioning that the block–block correlation is not strong enough to violate the Bell–CHSH inequality in the whole iteration steps. Moreover, the nonanalytic phenomenon and scaling behavior of Bell inequality are discussed in detail. As a byproduct, the conjecture that the exact lower and upper bounds of Bell inequality versus GQD can always be established for this spin system although the given density matrix is a general X state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An efficient matrix product operator representation of the quantum chemical Hamiltonian

We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (DMRG) algorithm for quantum chemical applications. Existing implementations of DMRG for quantum chemistry are based on the traditional formulation of the method, which was developed from the point of view of Hilbert space decimation and attained higher performance compared to straightforward implementations of matrix product based DMRG. The latter variationally optimizes a class of ansatz states known as matrix product states, where operators are correspondingly represented as matrix product operators (MPOs). The MPO construction scheme presented here eliminates the previous performance disadvantages while retaining the additional flexibility provided by a matrix product approach, for example, the specification of expectation values becomes an input parameter. In this way, MPOs for different symmetries — abelian and non-abelian — and different relativistic and non-relativistic models may be solved by an otherwise unmodified program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Benchmarking the variational cluster approach by means of the one-dimensional Bose-Hubbard model

Convergence properties of the variational cluster approach with respect to the variational parameter space, cluster size, and boundary conditions of the reference system are investigated and discussed for bosonic many-body systems. Specifically, the variational cluster approach is applied to the one-dimensional Bose-Hubbard model, which exhibits a quantum phase transition from Mott to superfluid phase. In order to benchmark the variational cluster approach, results for the phase boundary delimiting the first Mott lobe are compared with essentially exact density matrix renormalization group data. Furthermore, static quantities, such as the ground state energy and the one-particle density matrix are compared with high-order strong coupling perturbation theory results. For reference systems with open boundary conditions the variational parameter space is extended by an additional variational parameter which allows for a more uniform particle density on the reference system and thus drastically improves the results. It turns out that the variational cluster approach yields accurate results with relatively low-computational effort for both the phase boundary as well as the static properties of the one-dimensional Bose-Hubbard model, even at the tip of the first Mott lobe where correlation effects are most pronounced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Quantum gravity effects in the Kerr spacetime

We analyze the impact of the leading quantum gravity effects on the properties of black holes with nonzero angular momentum by performing a suitable renormalization group improvement of the classical Kerr metric within quantum Einstein gravity. In particular, we explore the structure of the horizons, the ergosphere, and the static limit surfaces as well as the phase space available for the Penrose process. The positivity properties of the effective vacuum energy-momentum tensor are also discussed and the 'dressing' of the black hole's mass and angular momentum are investigated by computing the corresponding Komar integrals. The pertinent Smarr formula turns out to retain its classical form. As for their thermodynamical properties, a modified first law of black-hole thermodynamics is found to be satisfied by the improved black holes (to second order in the angular momentum); the corresponding Bekenstein-Hawking temperature is not proportional to the surface gravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Multifractally-enhanced superconductivity in thin films

The multifractal superconducting state originates from the interplay of Anderson localization and interaction effects. In this article we overview the recent theory of the superconductivity enhancement by multifractality and extend it to describe the spectral properties of superconductors on the scales of the order of the superconducting gap. Specifically, using the approach based on renormalization group within the nonlinear sigma model, we develop the theory of a multifractal superconducting state in thin films. We derive a modified Usadel equation that incorporates the interplay of disorder and interactions at energy scales larger than the spectral gap and study the effect of such an interplay on the low-energy physics. We determine the spectral gap at zero temperature which occurs to be proportional to the multifractally enhanced superconducting transition temperature. The modified Usadel equation results in the disorder-averaged density of states that, near the spectral gap, resembles the one obtained in the model of a spatially random superconducting order parameter. We reveal strong mesoscopic fluctuations of the local density of states in the superconducting state. Such strong mesoscopic fluctuations imply that the interval of energies in which the superconducting gap establishes is parametrically large in systems with multifractally-enhanced superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Higgs boson sector of the next-to-minimal supersymmetric standard model with CP violation

We perform a comprehensive study of the Higgs sector in the framework of the next-to-minimal supersymmetric standard model with CP-violating parameters in the superpotential and in the soft-supersymmetry-breaking sector. Since the CP is no longer a good symmetry, the two CP-odd and the three CP-even Higgs bosons of the next-to-minimal supersymmetric standard model in the CP-conserving limit will mix. We show explicitly how the mass spectrum and couplings to gauge bosons of the various Higgs bosons change when the CP-violating phases take on nonzero values. We include full one-loop and the logarithmically enhanced two-loop effects employing the renormalization-group (RG) improved approach. In addition, the LEP limits, the global minimum condition, and the positivity of the square of the Higgs-boson mass have been imposed. We demonstrate the effects on the Higgs-mass spectrum and the couplings to gauge bosons with and without the RG-improved corrections. Substantial modifications to the allowed parameter space happen because of the changes to the Higgs-boson spectrum and their couplings with the RG-improved corrections. Finally, we calculate the mass spectrum and couplings of the few selected scenarios and compare to the previous results in literature where possible; in particular, we illustrate a scenario motivated by electroweak baryogenesis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Theory of thermal conductivity in the disordered electron liquid

We study thermal conductivity in the disordered two-dimensional electron liquid in the presence of long-range Coulomb interactions. We describe a microscopic analysis of the problem using the partition function defined on the Keldysh contour as a starting point. We extend the renormalization group (RG) analysis developed for thermal transport in the disordered Fermi liquid and include scattering processes induced by the long-range Coulomb interaction in the sub-temperature energy range. For the thermal conductivity, unlike for the electrical conductivity, these scattering processes yield a logarithmic correction that may compete with the RG corrections. The interest in this correction arises from the fact that it violates the Wiedemann–Franz law. We checked that the sub-temperature correction to the thermal conductivity is not modified either by the inclusion of Fermi liquid interaction amplitudes or as a result of the RG flow. We therefore expect that the answer obtained for this correction is final. We use the theory to describe thermal transport on the metallic side of the metal–insulator transition in Si MOSFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Resonance Scattering in Optical Lattices and Molecules: Interband versus Intraband Effects

We study the low-energy two-body scattering in optical lattices with higher-band effects included in an effective potential, using a renormalization group approach. The approach captures the most dominating higher-band effects as well as all multiple scattering processes in the lowest band. For an arbitrary negative free space scattering length (a{sub s}), a resonance of low-energy scattering occurs as the lattice potential depths reach a critical value v{sub c}; these resonances, with continuously tunable positions v{sub c} and widths W, can be mainly driven either by intraband or both intra- and interband effects depending on the magnitude of a{sub s}. We have also studied the scattering amplitudes and the formation of molecules when interband effects are dominating, and discussed an intimate relation between molecules for negative a{sub s} and repulsively bound states pioneered by Winkler et al.[Nature (London) 441, 853 (2006)].

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

The nonlinear power spectrum in clustering quintessence cosmologies

We study the nonlinear evolution of density perturbations in cosmologies where the late-time accelerated expansion is driven by a quintessence field with vanishing speed of sound. For these models matter and quintessence perturbations are comoving and it is possible to write a single continuity equation for the total density fluctuations given by a weighted sum of the two components. Including the Euler equation for the common velocity field we solve the evolution equations for the nonlinear, total density power spectrum in the Time-Renormalization Group approach. In fact any cosmological observable is directly related by gravity only to the total density perturbations, with the two components being individually unobservable. We show that the clustering of quintessence perturbations induces small corrections with respect to the nonlinear evolution of power spectrum in smooth quintessence models described by the same equation of state. Such small corrections, however, contrast with the large effect of a vanishing speed of sound on the linear growth function at low redshift. For this reason, models with the same normalization of the linear density power spectrum can present significantly different nonlinear corrections depending on the value of the sound speed. Although such differences vanish in the w→−1, ΛCDM limit, we argue that the relation between linear and nonlinear growth of structures should be properly taken into account in constraining models with inhomogeneous dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Finite-size and particle-number effects in an ultracold Fermi gas at unitarity

We investigate an ultracold Fermi gas at unitarity confined in a periodic box V=L{sup 3} using renormalization group techniques. Within this approach we can quantitatively assess the long-range bosonic order parameter fluctuations, which dominate finite-size effects. We determine the finite-size and particle-number dependence of universal quantities, such as the Bertsch parameter and the fermion gap. Moreover, we analyze how these universal observables respond to the variation of an external pairing source. Our results indicate that the Bertsch parameter saturates rather quickly to its value in the thermodynamic limit as a function of increasing box size. On the other hand, we observe that the fermion gap shows a significantly stronger dependence on the box size, in particular for small values of the pairing source. Our results may contribute to a better understanding of finite-size and particle-number effects present in Monte Carlo simulations of ultracold Fermi gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

We use CHEMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters, W. Poelmans, P. W. Ayers, and D. Van Neck, Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the oxo-Mn(Salen) complex. We describe how an initial approximate DMRG calculation in a large active space around the Fermi level can be used to obtain a good set of starting orbitals for subsequent complete-active-space or DMRG self-consistent field calculations. This procedure mitigates the need for a localization procedure, followed by a manual selection of the active space. Per multiplicity, the same active space of 28 electrons in 22 orbitals (28e, 22o) is obtained with the 6-31G{sup *}, cc-pVDZ, and ANO-RCC-VDZP basis sets (the latter with DKH2 scalar relativistic corrections). Our calculations provide new insight into the electronic structure of the quintet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Block entropy and quantum phase transition in the anisotropic Kondo necklace model

We study the von Neumann block entropy in the Kondo necklace model for different anisotropies {eta} in the XY interaction between conduction spins using the density matrix renormalization group method. It was found that the block entropy presents a maximum for each {eta} considered, and, comparing it with the results of the quantum criticality of the model based on the behavior of the energy gap, we observe that the maximum block entropy occurs at the quantum critical point between an antiferromagnetic and a Kondo singlet state, so this measure of entanglement is useful for giving information about where a quantum phase transition occurs in this model. We observe that the block entropy also presents a maximum at the quantum critical points that are obtained when an anisotropy {Delta} is included in the Kondo exchange between localized and conduction spins; when {Delta} diminishes for a fixed value of {eta}, the critical point increases, favoring the antiferromagnetic phase.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Chiral symmetry breaking and monopole dynamics in noncompact QED{sub 3} coupled to a four-Fermi interaction

We present results from the first lattice simulations of three-dimensional noncompact quantum electrodynamics (QED{sub 3}) with N{sub f} four-component fermion flavors coupled to a weak Z{sub 2} chirally invariant four-fermi interaction. Results with N{sub f{>=}}4 show that the scaling near the strong coupling chiral transition or sharp crossover is determined by the 3d Gross-Neveu ultraviolet-stable renormalization group fixed point. Small deviations of the N{sub f}=4 critical exponents from the respective Gross-Neveu ones, hint at evidence for nonzero fermion mass generated by the gauge fields dynamics that might have been enhanced by the four-fermi coupling. It is also shown that the scaling region is suppressed at weak four-fermi couplings and large N{sub f} values. Measurements of (i) a monopole susceptibility which is the polarizability of the monopole configurations, and (ii) the density of isolated monopoles, imply that for N{sub f{>=}}1 and weak gauge couplings the monopoles do not affect the theory's confining properties, because they are shielded.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Non-equilibrium STLS approach to transport properties of single impurity Anderson model

In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct exponential behavior of Kondo temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Classification of quantum phases and topology of logical operators in an exactly solved model of quantum codes

Searches for possible new quantum phases and classifications of quantum phases have been central problems in physics. Yet, they are indeed challenging problems due to the computational difficulties in analyzing quantum many-body systems and the lack of a general framework for classifications. While frustration-free Hamiltonians, which appear as fixed point Hamiltonians of renormalization group transformations, may serve as representatives of quantum phases, it is still difficult to analyze and classify quantum phases of arbitrary frustration-free Hamiltonians exhaustively. Here, we address these problems by sharpening our considerations to a certain subclass of frustration-free Hamiltonians, called stabilizer Hamiltonians, which have been actively studied in quantum information science. We propose a model of frustration-free Hamiltonians which covers a large class of physically realistic stabilizer Hamiltonians, constrained to only three physical conditions; the locality of interaction terms, translation symmetries and scale symmetries, meaning that the number of ground states does not grow with the system size. We show that quantum phases arising in two-dimensional models can be classified exactly through certain quantum coding theoretical operators, called logical operators, by proving that two models with topologically distinct shapes of logical operators are always separated by quantum phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Efficient algorithm for approximating one-dimensional ground states

The density-matrix renormalization-group method is very effective at finding ground states of one-dimensional (1D) quantum systems in practice, but it is a heuristic method, and there is no known proof for when it works. In this article we describe an efficient classical algorithm which provably finds a good approximation of the ground state of 1D systems under well-defined conditions. More precisely, our algorithm finds a matrix product state of bond dimension D whose energy approximates the minimal energy such states can achieve. The running time is exponential in D, and so the algorithm can be considered tractable even for D, which is logarithmic in the size of the chain. The result also implies trivially that the ground state of any local commuting Hamiltonian in 1D can be approximated efficiently; we improve this to an exact algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗