Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

PubMed

Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

2010-01-14

We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

Symmetrized density matrix renormalization group algorithm for low-lying excited states of conjugated carbon systems: Application to 1,12-benzoperylene and polychrysene

NASA Astrophysics Data System (ADS)

Prodhan, Suryoday; Ramasesha, S.

2018-05-01

The symmetry adapted density matrix renormalization group (SDMRG) technique has been an efficient method for studying low-lying eigenstates in one- and quasi-one-dimensional electronic systems. However, the SDMRG method had bottlenecks involving the construction of linearly independent symmetry adapted basis states as the symmetry matrices in the DMRG basis were not sparse. We have developed a modified algorithm to overcome this bottleneck. The new method incorporates end-to-end interchange symmetry (C2) , electron-hole symmetry (J ) , and parity or spin-flip symmetry (P ) in these calculations. The one-to-one correspondence between direct-product basis states in the DMRG Hilbert space for these symmetry operations renders the symmetry matrices in the new basis with maximum sparseness, just one nonzero matrix element per row. Using methods similar to those employed in the exact diagonalization technique for Pariser-Parr-Pople (PPP) models, developed in the 1980s, it is possible to construct orthogonal SDMRG basis states while bypassing the slow step of the Gram-Schmidt orthonormalization procedure. The method together with the PPP model which incorporates long-range electronic correlations is employed to study the correlated excited-state spectra of 1,12-benzoperylene and a narrow mixed graphene nanoribbon with a chrysene molecule as the building unit, comprising both zigzag and cove-edge structures.

Generic construction of efficient matrix product operators

NASA Astrophysics Data System (ADS)

Hubig, C.; McCulloch, I. P.; Schollwöck, U.

2017-01-01

Matrix product operators (MPOs) are at the heart of the second-generation density matrix renormalization group (DMRG) algorithm formulated in matrix product state language. We first summarize the widely known facts on MPO arithmetic and representations of single-site operators. Second, we introduce three compression methods (rescaled SVD, deparallelization, and delinearization) for MPOs and show that it is possible to construct efficient representations of arbitrary operators using MPO arithmetic and compression. As examples, we construct powers of a short-ranged spin-chain Hamiltonian, a complicated Hamiltonian of a two-dimensional system and, as proof of principle, the long-range four-body Hamiltonian from quantum chemistry.

Density matrix renormalization group study of Y-junction spin systems

NASA Astrophysics Data System (ADS)

Guo, Haihui

Junction systems are important to understand both from the fundamental and the practical point of view, as they are essential components in existing and future electronic and spintronic devices. With the continuous advance of technology, device size will eventual reach the atomic scale. Some of the most interesting and useful junction systems will be strongly correlated. We chose the Density Matrix Renormalization Group method to study two types of Y-junction systems, the Y and YDelta junctions, on strongly correlated spin chains. With new ideas coming from the quantum information field, we have made a very efficient. Y-junction DMRG algorithm, which improves the overall CUB cost from O(m6) to O(m4), where m is the number of states kept per block. We studied the ground state properties, the correlation length, and investigated the degeneracy problem on the Y and YDelta junctions. For the excited states, we researched the existence of magnon bound states for various conditions, and have shown that the bound state exists when the central coupling constant is small.

Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2018-05-01

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF3 and CuCl42 - complexes, a [2Fe-2S] model of the active center of ferredoxins, and a Mn4CaO5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.

Density matrix renormalization group for a highly degenerate quantum system: Sliding environment block approach

NASA Astrophysics Data System (ADS)

Schmitteckert, Peter

2018-04-01

We present an infinite lattice density matrix renormalization group sweeping procedure which can be used as a replacement for the standard infinite lattice blocking schemes. Although the scheme is generally applicable to any system, its main advantages are the correct representation of commensurability issues and the treatment of degenerate systems. As an example we apply the method to a spin chain featuring a highly degenerate ground-state space where the new sweeping scheme provides an increase in performance as well as accuracy by many orders of magnitude compared to a recently published work.

Density-matrix renormalization group method for the conductance of one-dimensional correlated systems using the Kubo formula

NASA Astrophysics Data System (ADS)

Bischoff, Jan-Moritz; Jeckelmann, Eric

2017-11-01

We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems. The dynamical DMRG is used to compute the linear response of a finite system to an applied ac source-drain voltage; then the low-frequency finite-system response is extrapolated to the thermodynamic limit to obtain the dc conductance of an infinite system. The method is demonstrated on the one-dimensional spinless fermion model at half filling. Our method is able to replicate several predictions of the Luttinger liquid theory such as the renormalization of the conductance in a homogeneous conductor, the universal effects of a single barrier, and the resonant tunneling through a double barrier.

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

PubMed

Sharma, Sandeep; Yanai, Takeshi; Booth, George H; Umrigar, C J; Chan, Garnet Kin-Lic

2014-03-14

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer curve, without the use of composite methods. In particular, our direct density matrix renormalization group calculations produce a well-depth of D(e) = 931.2 cm(-1) which agrees very well with recent experimentally derived estimates D(e) = 929.7±2 cm(-1) [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)] and D(e) = 934.6 cm(-1) [K. Patkowski, V. Špirko, and K. Szalewicz, Science 326, 1382 (2009)], as well the best composite theoretical estimates, D(e) = 938±15 cm(-1) [K. Patkowski, R. Podeszwa, and K. Szalewicz, J. Phys. Chem. A 111, 12822 (2007)] and D(e) = 935.1±10 cm(-1) [J. Koput, Phys. Chem. Chem. Phys. 13, 20311 (2011)]. Our results suggest possible inaccuracies in the functional form of the potential used at shorter bond lengths to fit the experimental data [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)]. With the density matrix renormalization group we also compute near-exact vertical excitation energies at the equilibrium geometry. These provide non-trivial benchmarks for quantum chemical methods for excited states, and illustrate the surprisingly large error that remains for 1 ¹Σ(g)⁻ state with approximate multi-reference configuration interaction and equation-of-motion coupled cluster methods. Overall, we demonstrate that explicitly correlated density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods allow us to fully converge to the basis set and correlation limit of the non-relativistic Schrödinger equation in small molecules.

A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer.

PubMed

Sharma, Sandeep

2015-01-14

We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C2 dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10(12) many-body states. While our calculated energy lies within the 0.3 mEh error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mEh, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (Te) of eight lowest lying excited states: a(3)Πu, b(3)Σg (-), A(1)Πu, c(3)Σu (+), B(1)Δg, B(') (1)Σg (+), d(3)Πg, and C(1)Πg are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations (1)Σg (+), (1)Σu (+), (1)Σg (-), and (1)Σu (-), to an estimated accuracy of 0.1 mEh of the exact result in this basis.

A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer

NASA Astrophysics Data System (ADS)

Sharma, Sandeep

2015-01-01

We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C2 dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 1012 many-body states. While our calculated energy lies within the 0.3 mEh error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mEh, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (Te) of eight lowest lying excited states: a3Πu, b 3 Σg - , A1Πu, c 3 Σu + , B1Δg, B ' 1 Σg + , d3Πg, and C1Πg are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations 1 Σg + , 1 Σu + , 1 Σg - , and 1 Σu - , to an estimated accuracy of 0.1 mEh of the exact result in this basis.

Lanczos algorithm with matrix product states for dynamical correlation functions

NASA Astrophysics Data System (ADS)

Dargel, P. E.; Wöllert, A.; Honecker, A.; McCulloch, I. P.; Schollwöck, U.; Pruschke, T.

2012-05-01

The density-matrix renormalization group (DMRG) algorithm can be adapted to the calculation of dynamical correlation functions in various ways which all represent compromises between computational efficiency and physical accuracy. In this paper we reconsider the oldest approach based on a suitable Lanczos-generated approximate basis and implement it using matrix product states (MPS) for the representation of the basis states. The direct use of matrix product states combined with an ex post reorthogonalization method allows us to avoid several shortcomings of the original approach, namely the multitargeting and the approximate representation of the Hamiltonian inherent in earlier Lanczos-method implementations in the DMRG framework, and to deal with the ghost problem of Lanczos methods, leading to a much better convergence of the spectral weights and poles. We present results for the dynamic spin structure factor of the spin-1/2 antiferromagnetic Heisenberg chain. A comparison to Bethe ansatz results in the thermodynamic limit reveals that the MPS-based Lanczos approach is much more accurate than earlier approaches at minor additional numerical cost.

Stiffening of fluid membranes due to thermal undulations: density-matrix renormalization-group study.

PubMed

Nishiyama, Yoshihiro

2002-12-01

It has been considered that the effective bending rigidity of fluid membranes should be reduced by thermal undulations. However, recent thorough investigation by Pinnow and Helfrich revealed the significance of measure factors for the partition sum. Accepting the local curvature as a statistical measure, they found that fluid membranes are stiffened macroscopically. In order to examine this remarkable idea, we performed extensive ab initio simulations for a fluid membrane. We set up a transfer matrix that is diagonalized by means of the density-matrix renormalization group. Our method has an advantage, in that it allows us to survey various statistical measures. As a consequence, we found that the effective bending rigidity flows toward strong coupling under the choice of local curvature as a statistical measure. On the contrary, for other measures such as normal displacement and tilt angle, we found a clear tendency toward softening.

An efficient matrix product operator representation of the quantum chemical Hamiltonian

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, Sebastian, E-mail: sebastian.keller@phys.chem.ethz.ch; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch; Dolfi, Michele, E-mail: dolfim@phys.ethz.ch

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 schememore » 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.« less

Entanglement and magnetism in high-spin graphene nanodisks

NASA Astrophysics Data System (ADS)

Hagymási, I.; Legeza, Ö.

2018-01-01

We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional theory with local density approximation or Hartree-Fock methods cannot handle the strong quantum fluctuations. Applying the unbiased density-matrix renormalization group algorithm we calculate the magnetization and entanglement patterns with high accuracy for different interaction strengths and compare them to the mean-field results. With the help of quantum information analysis and subsystem density matrices we reveal that the edges are strongly entangled with each other. We also address the effect of electron and hole doping and demonstrate that the magnetic properties of triangular nanoflakes can be controlled by an electric field, which reveals features of flat-band ferromagnetism. This may open up new avenues in graphene based spintronics.

Application of the DMRG in two dimensions: a parallel tempering algorithm

NASA Astrophysics Data System (ADS)

Hu, Shijie; Zhao, Jize; Zhang, Xuefeng; Eggert, Sebastian

The Density Matrix Renormalization Group (DMRG) is known to be a powerful algorithm for treating one-dimensional systems. When the DMRG is applied in two dimensions, however, the convergence becomes much less reliable and typically ''metastable states'' may appear, which are unfortunately quite robust even when keeping a very high number of DMRG states. To overcome this problem we have now successfully developed a parallel tempering DMRG algorithm. Similar to parallel tempering in quantum Monte Carlo, this algorithm allows the systematic switching of DMRG states between different model parameters, which is very efficient for solving convergence problems. Using this method we have figured out the phase diagram of the xxz model on the anisotropic triangular lattice which can be realized by hardcore bosons in optical lattices. SFB Transregio 49 of the Deutsche Forschungsgemeinschaft (DFG) and the Allianz fur Hochleistungsrechnen Rheinland-Pfalz (AHRP).

A general non-Abelian density matrix renormalization group algorithm with application to the C{sub 2} dimer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Sandeep, E-mail: sanshar@gmail.com

2015-01-14

We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve ofmore » the C{sub 2} dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10{sup 12} many-body states. While our calculated energy lies within the 0.3 mE{sub h} error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mE{sub h}, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (T{sub e}) of eight lowest lying excited states: a{sup 3}Π{sub u}, b{sup 3}Σ{sub g}{sup −}, A{sup 1}Π{sub u}, c{sup 3}Σ{sub u}{sup +}, B{sup 1}Δ{sub g}, B{sup ′1}Σ{sub g}{sup +}, d{sup 3}Π{sub g}, and C{sup 1}Π{sub g} are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations {sup 1}Σ{sub g}{sup +}, {sup 1}Σ{sub u}{sup +}, {sup 1}Σ{sub g}{sup −}, and {sup 1}Σ{sub u}{sup −}, to an estimated accuracy of 0.1 mE{sub h} of the exact result in this basis.« less

Algorithmic-Reducibility = Renormalization-Group Fixed-Points; ``Noise''-Induced Phase-Transitions (NITs) to Accelerate Algorithmics (``NIT-Picking'') Replacing CRUTCHES!!!: Gauss Modular/Clock-Arithmetic Congruences = Signal X Noise PRODUCTS..

NASA Astrophysics Data System (ADS)

Siegel, J.; Siegel, Edward Carl-Ludwig

2011-03-01

Cook-Levin computational-"complexity"(C-C) algorithmic-equivalence reduction-theorem reducibility equivalence to renormalization-(semi)-group phase-transitions critical-phenomena statistical-physics universality-classes fixed-points, is exploited with Gauss modular/clock-arithmetic/model congruences = signal X noise PRODUCT reinterpretation. Siegel-Baez FUZZYICS=CATEGORYICS(SON of ``TRIZ''): Category-Semantics(C-S) tabular list-format truth-table matrix analytics predicts and implements "noise"-induced phase-transitions (NITs) to accelerate versus to decelerate Harel [Algorithmics(1987)]-Sipser[Intro. Theory Computation(1997) algorithmic C-C: "NIT-picking" to optimize optimization-problems optimally(OOPO). Versus iso-"noise" power-spectrum quantitative-only amplitude/magnitude-only variation stochastic-resonance, this "NIT-picking" is "noise" power-spectrum QUALitative-type variation via quantitative critical-exponents variation. Computer-"science" algorithmic C-C models: Turing-machine, finite-state-models/automata, are identified as early-days once-workable but NOW ONLY LIMITING CRUTCHES IMPEDING latter-days new-insights!!!

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

None, None

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Ground states of linear rotor chains via the density matrix renormalization group

NASA Astrophysics Data System (ADS)

Iouchtchenko, Dmitri; Roy, Pierre-Nicholas

2018-04-01

In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE PAGES

None, None

2016-11-21

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Drude weight of the spin-(1)/(2) XXZ chain: Density matrix renormalization group versus exact diagonalization

NASA Astrophysics Data System (ADS)

Karrasch, C.; Hauschild, J.; Langer, S.; Heidrich-Meisner, F.

2013-06-01

We revisit the problem of the spin Drude weight D of the integrable spin-1/2 XXZ chain using two complementary approaches, exact diagonalization (ED) and the time-dependent density-matrix renormalization group (tDMRG). We pursue two main goals. First, we present extensive results for the temperature dependence of D. By exploiting time translation invariance within tDMRG, one can extract D for significantly lower temperatures than in previous tDMRG studies. Second, we discuss the numerical quality of the tDMRG data and elaborate on details of the finite-size scaling of the ED results, comparing calculations carried out in the canonical and grand-canonical ensembles. Furthermore, we analyze the behavior of the Drude weight as the point with SU(2)-symmetric exchange is approached and discuss the relative contribution of the Drude weight to the sum rule as a function of temperature.

Cook-Levin Theorem Algorithmic-Reducibility/Completeness = Wilson Renormalization-(Semi)-Group Fixed-Points; ``Noise''-Induced Phase-Transitions (NITs) to Accelerate Algorithmics (``NIT-Picking'') REPLACING CRUTCHES!!!: Models: Turing-machine, finite-state-models, finite-automata

NASA Astrophysics Data System (ADS)

Young, Frederic; Siegel, Edward

Cook-Levin theorem theorem algorithmic computational-complexity(C-C) algorithmic-equivalence reducibility/completeness equivalence to renormalization-(semi)-group phase-transitions critical-phenomena statistical-physics universality-classes fixed-points, is exploited via Siegel FUZZYICS =CATEGORYICS = ANALOGYICS =PRAGMATYICS/CATEGORY-SEMANTICS ONTOLOGY COGNITION ANALYTICS-Aristotle ``square-of-opposition'' tabular list-format truth-table matrix analytics predicts and implements ''noise''-induced phase-transitions (NITs) to accelerate versus to decelerate Harel [Algorithmics (1987)]-Sipser[Intro.Thy. Computation(`97)] algorithmic C-C: ''NIT-picking''(!!!), to optimize optimization-problems optimally(OOPO). Versus iso-''noise'' power-spectrum quantitative-only amplitude/magnitude-only variation stochastic-resonance, ''NIT-picking'' is ''noise'' power-spectrum QUALitative-type variation via quantitative critical-exponents variation. Computer-''science''/SEANCE algorithmic C-C models: Turing-machine, finite-state-models, finite-automata,..., discrete-maths graph-theory equivalence to physics Feynman-diagrams are identified as early-days once-workable valid but limiting IMPEDING CRUTCHES(!!!), ONLY IMPEDE latter-days new-insights!!!

Solutions of the two-dimensional Hubbard model: Benchmarks and results from a wide range of numerical algorithms

DOE PAGES

LeBlanc, J. P. F.; Antipov, Andrey E.; Becca, Federico; ...

2015-12-14

Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary-field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed-node approximation, unrestricted coupled cluster theory, and multireference projected Hartree-Fock methods. Comparison of results obtained by different methods allows for the identification ofmore » uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic-limit values is emphasized. Furthermore, cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.« less

Topological Luttinger liquids from decorated domain walls

NASA Astrophysics Data System (ADS)

Parker, Daniel E.; Scaffidi, Thomas; Vasseur, Romain

2018-04-01

We introduce a systematic construction of a gapless symmetry-protected topological phase in one dimension by "decorating" the domain walls of Luttinger liquids. The resulting strongly interacting phases provide a concrete example of a gapless symmetry-protected topological (gSPT) phase with robust symmetry-protected edge modes. Using boundary conformal field theory arguments, we show that while the bulks of such gSPT phases are identical to conventional Luttinger liquids, their boundary critical behavior is controlled by a different, strongly coupled renormalization group fixed point. Our results are checked against extensive density matrix renormalization group calculations.

Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

PubMed

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

Infinite projected entangled-pair state algorithm for ruby and triangle-honeycomb lattices

NASA Astrophysics Data System (ADS)

Jahromi, Saeed S.; Orús, Román; Kargarian, Mehdi; Langari, Abdollah

2018-03-01

The infinite projected entangled-pair state (iPEPS) algorithm is one of the most efficient techniques for studying the ground-state properties of two-dimensional quantum lattice Hamiltonians in the thermodynamic limit. Here, we show how the algorithm can be adapted to explore nearest-neighbor local Hamiltonians on the ruby and triangle-honeycomb lattices, using the corner transfer matrix (CTM) renormalization group for 2D tensor network contraction. Additionally, we show how the CTM method can be used to calculate the ground-state fidelity per lattice site and the boundary density operator and entanglement entropy (EE) on an infinite cylinder. As a benchmark, we apply the iPEPS method to the ruby model with anisotropic interactions and explore the ground-state properties of the system. We further extract the phase diagram of the model in different regimes of the couplings by measuring two-point correlators, ground-state fidelity, and EE on an infinite cylinder. Our phase diagram is in agreement with previous studies of the model by exact diagonalization.

Competing phases, phase separation, and coexistence in the extended one-dimensional bosonic Hubbard model

DOE PAGES

Batrouni, G. G.; Rousseau, V. G.; Scalettar, R. T.; ...

2014-11-17

Here, we study the phase diagram of the one-dimensional bosonic Hubbard model with contact (U) and near neighbor (V ) interactions focusing on the gapped Haldane insulating (HI) phase which is characterized by an exotic nonlocal order parameter. The parameter regime (U, V and μ) where this phase exists and how it competes with other phases such as the supersolid (SS) phase, is incompletely understood. We use the Stochastic Green Function quantum Monte Carlo algorithm as well as the density matrix renormalization group to map out the phase diagram. The HI exists only at = 1, the SS phase existsmore » for a very wide range of parameters (including commensurate fillings) and displays power law decay in the one body Green function were our main conclusions. Additionally, we show that at fixed integer density, the system exhibits phase separation in the (U, V ) plane.« less

Comment on ``Time-Dependent Density-Matrix Renormalization Group: A Systematic Method for the Study of Quantum Many-Body Out-of-Equilibrium Systems''

NASA Astrophysics Data System (ADS)

Luo, H. G.; Xiang, T.; Wang, X. Q.

2003-07-01

A Comment on the Letter by

Construction of CASCI-type wave functions for very large active spaces.

PubMed

Boguslawski, Katharina; Marti, Konrad H; Reiher, Markus

2011-06-14

We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defined for a very large active space. Our procedure is based on the density-matrix renormalization group (DMRG) algorithm that provides the necessary information in terms of the eigenstates of the reduced density matrices to calculate the coefficient of any basis state in the many-particle Hilbert space. Since the dimension of the Hilbert space scales binomially with the size of the active space, a sophisticated Monte Carlo sampling routine is employed. This sampling algorithm can also construct such configuration-interaction-type wave functions from any other type of tensor network states. The configuration-interaction information obtained serves several purposes. It yields a qualitatively correct description of the molecule's electronic structure, it allows us to analyze DMRG wave functions converged for the same molecular system but with different parameter sets (e.g., different numbers of active-system (block) states), and it can be considered a balanced reference for the application of a subsequent standard multi-reference configuration-interaction method.

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

PubMed

Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

2013-07-28

We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t 2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase tomore » an excitonic insulator with increasing λ at intermediate U. In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum <(J eff) 2>≠0 near the excitonic phase, smoothly connected to the <(J eff) 2>=0 regime. In conclusion, we also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.« less

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

NASA Astrophysics Data System (ADS)

Kaushal, Nitin; Herbrych, Jacek; Nocera, Alberto; Alvarez, Gonzalo; Moreo, Adriana; Reboredo, F. A.; Dagotto, Elbio

2017-10-01

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ , at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase to an excitonic insulator with increasing λ at intermediate U . In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum 〈(Jeff)2〉≠0 near the excitonic phase, smoothly connected to the 〈(Jeff)2〉=0 regime. We also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

DOE PAGES

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto; ...

2017-10-09

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t 2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase tomore » an excitonic insulator with increasing λ at intermediate U. In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum <(J eff) 2>≠0 near the excitonic phase, smoothly connected to the <(J eff) 2>=0 regime. In conclusion, we also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.« less

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

PubMed

Kurashige, Yuki; Yanai, Takeshi

2011-09-07

We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

Obtaining highly excited eigenstates of the localized XX chain via DMRG-X.

PubMed

Devakul, Trithep; Khemani, Vedika; Pollmann, Frank; Huse, David A; Sondhi, S L

2017-12-13

We benchmark a variant of the recently introduced density matrix renormalization group (DMRG)-X algorithm against exact results for the localized random field XX chain. We find that the eigenstates obtained via DMRG-X exhibit a highly accurate l-bit description for system sizes much bigger than the direct, many-body, exact diagonalization in the spin variables is able to access. We take advantage of the underlying free fermion description of the XX model to accurately test the strengths and limitations of this algorithm for large system sizes. We discuss the theoretical constraints on the performance of the algorithm from the entanglement properties of the eigenstates, and its actual performance at different values of disorder. A small but significant improvement to the algorithm is also presented, which helps significantly with convergence. We find that, at high entanglement, DMRG-X shows a bias towards eigenstates with low entanglement, but can be improved with increased bond dimension. This result suggests that one must be careful when applying the algorithm for interacting many-body localized spin models near a transition.This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'. © 2017 The Author(s).

Obtaining highly excited eigenstates of the localized XX chain via DMRG-X

NASA Astrophysics Data System (ADS)

Devakul, Trithep; Khemani, Vedika; Pollmann, Frank; Huse, David A.; Sondhi, S. L.

2017-10-01

We benchmark a variant of the recently introduced density matrix renormalization group (DMRG)-X algorithm against exact results for the localized random field XX chain. We find that the eigenstates obtained via DMRG-X exhibit a highly accurate l-bit description for system sizes much bigger than the direct, many-body, exact diagonalization in the spin variables is able to access. We take advantage of the underlying free fermion description of the XX model to accurately test the strengths and limitations of this algorithm for large system sizes. We discuss the theoretical constraints on the performance of the algorithm from the entanglement properties of the eigenstates, and its actual performance at different values of disorder. A small but significant improvement to the algorithm is also presented, which helps significantly with convergence. We find that, at high entanglement, DMRG-X shows a bias towards eigenstates with low entanglement, but can be improved with increased bond dimension. This result suggests that one must be careful when applying the algorithm for interacting many-body localized spin models near a transition. This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'.

Topological phase transition and the effect of Hubbard interactions on the one-dimensional topological Kondo insulator

NASA Astrophysics Data System (ADS)

Pillay, Jason C.; McCulloch, Ian P.

2018-05-01

The effect of a local Kondo coupling and Hubbard interaction on the topological phase of the one-dimensional topological Kondo insulator (TKI) is numerically investigated using the infinite matrix-product state density-matrix renormalization group algorithm. The ground state of the TKI is a symmetry-protected topological (SPT) phase protected by inversion symmetry. It is found that on its own, the Hubbard interaction that tends to force fermions into a one-charge per site order is insufficient to destroy the SPT phase. However, when the local Kondo Hamiltonian term that favors a topologically trivial ground state with a one-charge per site order is introduced, the Hubbard interaction assists in the destruction of the SPT phase. This topological phase transition occurs in the charge sector where the correlation length of the charge excitation diverges while the correlation length of the spin excitation remains finite. The critical exponents, central charge, and the phase diagram separating the SPT phase from the topologically trivial phase are presented.

Two-leg ladder systems with dipole–dipole Fermion interactions

NASA Astrophysics Data System (ADS)

Mosadeq, Hamid; Asgari, Reza

2018-05-01

The ground-state phase diagram of a two-leg fermionic dipolar ladder with inter-site interactions is studied using density matrix renormalization group (DMRG) techniques. We use a state-of-the-art implementation of the DMRG algorithm and finite size scaling to simulate large system sizes with high accuracy. We also consider two different model systems and explore stable phases in half and quarter filling factors. We find that in the half filling, the charge and spin gaps emerge in a finite value of the dipole–dipole and on-site interactions. In the quarter filling case, s-wave superconducting state, charge density wave, homogenous insulating and phase separation phases occur depend on the interaction values. Moreover, in the dipole–dipole interaction, the D-Mott phase emerges when the hopping terms along the chain and rung are the same, whereas, this phase has been only proposed for the anisotropic Hubbard model. In the half filling case, on the other hand, there is either charge-density wave or charged Mott order phase depends on the orientation of the dipole moments of the particles with respect to the ladder geometry.

Density matrix renormalization group simulations of SU(N ) Heisenberg chains using standard Young tableaus: Fundamental representation and comparison with a finite-size Bethe ansatz

NASA Astrophysics Data System (ADS)

Nataf, Pierre; Mila, Frédéric

2018-04-01

We develop an efficient method to perform density matrix renormalization group simulations of the SU(N ) Heisenberg chain with open boundary conditions taking full advantage of the SU(N ) symmetry of the problem. This method is an extension of the method previously developed for exact diagonalizations and relies on a systematic use of the basis of standard Young tableaux. Concentrating on the model with the fundamental representation at each site (i.e., one particle per site in the fermionic formulation), we have benchmarked our results for the ground-state energy up to N =8 and up to 420 sites by comparing them with Bethe ansatz results on open chains, for which we have derived and solved the Bethe ansatz equations. The agreement for the ground-state energy is excellent for SU(3) (12 digits). It decreases with N , but it is still satisfactory for N =8 (six digits). Central charges c are also extracted from the entanglement entropy using the Calabrese-Cardy formula and agree with the theoretical values expected from the SU (N) 1 Wess-Zumino-Witten conformal field theories.

Matrix product density operators: Renormalization fixed points and boundary theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cirac, J.I.; Pérez-García, D., E-mail: dperezga@ucm.es; ICMAT, Nicolas Cabrera, Campus de Cantoblanco, 28049 Madrid

We consider the tensors generating matrix product states and density operators in a spin chain. For pure states, we revise the renormalization procedure introduced in (Verstraete et al., 2005) and characterize the tensors corresponding to the fixed points. We relate them to the states possessing zero correlation length, saturation of the area law, as well as to those which generate ground states of local and commuting Hamiltonians. For mixed states, we introduce the concept of renormalization fixed points and characterize the corresponding tensors. We also relate them to concepts like finite correlation length, saturation of the area law, as well asmore » to those which generate Gibbs states of local and commuting Hamiltonians. One of the main result of this work is that the resulting fixed points can be associated to the boundary theories of two-dimensional topological states, through the bulk-boundary correspondence introduced in (Cirac et al., 2011).« less

Simple and Accurate Method for Central Spin Problems

NASA Astrophysics Data System (ADS)

Lindoy, Lachlan P.; Manolopoulos, David E.

2018-06-01

We describe a simple quantum mechanical method that can be used to obtain accurate numerical results over long timescales for the spin correlation tensor of an electron spin that is hyperfine coupled to a large number of nuclear spins. This method does not suffer from the statistical errors that accompany a Monte Carlo sampling of the exact eigenstates of the central spin Hamiltonian obtained from the algebraic Bethe ansatz, or from the growth of the truncation error with time in the time-dependent density matrix renormalization group (TDMRG) approach. As a result, it can be applied to larger central spin problems than the algebraic Bethe ansatz, and for longer times than the TDMRG algorithm. It is therefore an ideal method to use to solve central spin problems, and we expect that it will also prove useful for a variety of related problems that arise in a number of different research fields.

Quench of non-Markovian coherence in the deep sub-Ohmic spin–boson model: A unitary equilibration scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yao, Yao, E-mail: yaoyao@fudan.edu.cn

The deep sub-Ohmic spin–boson model shows a longstanding non-Markovian coherence at low temperature. Motivating to quench this robust coherence, the thermal effect is unitarily incorporated into the time evolution of the model, which is calculated by the adaptive time-dependent density matrix renormalization group algorithm combined with the orthogonal polynomials theory. Via introducing a unitary heating operator to the bosonic bath, the bath is heated up so that a majority portion of the bosonic excited states is occupied. It is found in this situation the coherence of the spin is quickly quenched even in the coherent regime, in which the non-Markovianmore » feature dominates. With this finding we come up with a novel way to implement the unitary equilibration, the essential term of the eigenstate-thermalization hypothesis, through a short-time evolution of the model.« less

Phase diagram of the quantum Ising model with long-range interactions on an infinite-cylinder triangular lattice

NASA Astrophysics Data System (ADS)

Saadatmand, S. N.; Bartlett, S. D.; McCulloch, I. P.

2018-04-01

Obtaining quantitative ground-state behavior for geometrically-frustrated quantum magnets with long-range interactions is challenging for numerical methods. Here, we demonstrate that the ground states of these systems on two-dimensional lattices can be efficiently obtained using state-of-the-art translation-invariant variants of matrix product states and density-matrix renormalization-group algorithms. We use these methods to calculate the fully-quantitative ground-state phase diagram of the long-range interacting triangular Ising model with a transverse field on six-leg infinite-length cylinders and scrutinize the properties of the detected phases. We compare these results with those of the corresponding nearest neighbor model. Our results suggest that, for such long-range Hamiltonians, the long-range quantum fluctuations always lead to long-range correlations, where correlators exhibit power-law decays instead of the conventional exponential drops observed for short-range correlated gapped phases. Our results are relevant for comparisons with recent ion-trap quantum simulator experiments that demonstrate highly-controllable long-range spin couplings for several hundred ions.

Nonequilibrium Kondo effect in a magnetic field: auxiliary master equation approach

NASA Astrophysics Data System (ADS)

Fugger, Delia M.; Dorda, Antonius; Schwarz, Frauke; von Delft, Jan; Arrigoni, Enrico

2018-01-01

We study the single-impurity Anderson model out of equilibrium under the influence of a bias voltage ϕ and a magnetic field B. We investigate the interplay between the shift ({ω }B) of the Kondo peak in the spin-resolved density of states (DOS) and the one ({φ }B) of the conductance anomaly. In agreement with experiments and previous theoretical calculations we find that, while the latter displays a rather linear behavior with an almost constant slope as a function of B down to the Kondo scale, the DOS shift first features a slower increase reaching the same behavior as {φ }B only for | g| {μ }BB\\gg {k}B{T}K. Our auxiliary master equation approach yields highly accurate nonequilibrium results for the DOS and for the conductance all the way from within the Kondo up to the charge fluctuation regime, showing excellent agreement with a recently introduced scheme based on a combination of numerical renormalization group with time-dependent density matrix renormalization group.

Extended Bose-Hubbard model with dipolar and contact interactions

NASA Astrophysics Data System (ADS)

Biedroń, Krzysztof; Łącki, Mateusz; Zakrzewski, Jakub

2018-06-01

We study the phase diagram of the one-dimensional boson gas trapped inside an optical lattice with contact and dipolar interaction, taking into account next-nearest terms for both tunneling and interaction. Using the density-matrix renormalization group, we calculate how the locations of phase transitions change with increasing dipolar interaction strength for average density ρ =1 . Furthermore, we show the emergence of pair-correlated phases for a large dipolar interaction strength and ρ ≥2 , including a supersolid phase with an incommensurate density wave ordering manifesting the corresponding spontaneous breaking of the translational symmetry.

Majorana edge States in atomic wires coupled by pair hopping.

PubMed

Kraus, Christina V; Dalmonte, Marcello; Baranov, Mikhail A; Läuchli, Andreas M; Zoller, P

2013-10-25

We present evidence for Majorana edge states in a number conserving theory describing a system of spinless fermions on two wires that are coupled by pair hopping. Our analysis is based on a combination of a qualitative low energy approach and numerical techniques using the density matrix renormalization group. In addition, we discuss an experimental realization of pair-hopping interactions in cold atom gases confined in optical lattices.

Chiral Luttinger liquids and a generalized Luttinger's theorem in fractional quantum Hall edges via finite-entanglement scaling

NASA Astrophysics Data System (ADS)

Varjas, Daniel; Zaletel, Michael; Moore, Joel

2014-03-01

We use bosonic field theories and the infinite system density matrix renormalization group (iDMRG) method to study infinite strips of fractional quantum Hall (FQH) states starting from microscopic Hamiltonians. Finite-entanglement scaling allows us to accurately measure chiral central charge, edge mode exponents and momenta without finite-size errors. We analyze states in the first and second level of the standard hierarchy and compare our results to predictions of the chiral Luttinger liquid (χLL) theory. The results confirm the universality of scaling exponents in chiral edges and demonstrate that renormalization is subject to universal relations in the non-chiral case. We prove a generalized Luttinger's theorem involving all singularities in the momentum-resolved density, which naturally arises when mapping Landau levels on a cylinder to a fermion chain and deepens our understanding of non-Fermi liquids in 1D.

Chiral Luttinger liquids and a generalized Luttinger theorem in fractional quantum Hall edges via finite-entanglement scaling

NASA Astrophysics Data System (ADS)

Varjas, Dániel; Zaletel, Michael P.; Moore, Joel E.

2013-10-01

We use bosonic field theories and the infinite system density matrix renormalization group method to study infinite strips of fractional quantum Hall states starting from microscopic Hamiltonians. Finite-entanglement scaling allows us to accurately measure chiral central charge, edge-mode exponents, and momenta without finite-size errors. We analyze states in the first and second levels of the standard hierarchy and compare our results to predictions of the chiral Luttinger liquid theory. The results confirm the universality of scaling exponents in chiral edges and demonstrate that renormalization is subject to universal relations in the nonchiral case. We prove a generalized Luttinger theorem involving all singularities in the momentum-resolved density, which naturally arises when mapping Landau levels on a cylinder to a fermion chain and deepens our understanding of non-Fermi liquids in one dimension.

Fine structure of the entanglement entropy in the O(2) model.

PubMed

Yang, Li-Ping; Liu, Yuzhi; Zou, Haiyuan; Xie, Z Y; Meurice, Y

2016-01-01

We compare two calculations of the particle density in the superfluid phase of the O(2) model with a chemical potential μ in 1+1 dimensions. The first relies on exact blocking formulas from the Tensor Renormalization Group (TRG) formulation of the transfer matrix. The second is a worm algorithm. We show that the particle number distributions obtained with the two methods agree well. We use the TRG method to calculate the thermal entropy and the entanglement entropy. We describe the particle density, the two entropies and the topology of the world lines as we increase μ to go across the superfluid phase between the first two Mott insulating phases. For a sufficiently large temporal size, this process reveals an interesting fine structure: the average particle number and the winding number of most of the world lines in the Euclidean time direction increase by one unit at a time. At each step, the thermal entropy develops a peak and the entanglement entropy increases until we reach half-filling and then decreases in a way that approximately mirrors the ascent. This suggests an approximate fermionic picture.

Current reversals and metastable states in the infinite Bose-Hubbard chain with local particle loss

NASA Astrophysics Data System (ADS)

Kiefer-Emmanouilidis, M.; Sirker, J.

2017-12-01

We present an algorithm which combines the quantum trajectory approach to open quantum systems with a density-matrix renormalization-group scheme for infinite one-dimensional lattice systems. We apply this method to investigate the long-time dynamics in the Bose-Hubbard model with local particle loss starting from a Mott-insulating initial state with one boson per site. While the short-time dynamics can be described even quantitatively by an equation of motion (EOM) approach at the mean-field level, many-body interactions lead to unexpected effects at intermediate and long times: local particle currents far away from the dissipative site start to reverse direction ultimately leading to a metastable state with a total particle current pointing away from the lossy site. An alternative EOM approach based on an effective fermion model shows that the reversal of currents can be understood qualitatively by the creation of holon-doublon pairs at the edge of the region of reduced particle density. The doublons are then able to escape while the holes move towards the dissipative site, a process reminiscent—in a loose sense—of Hawking radiation.

Excited states in polydiacetylene chains: A density matrix renormalization group study

NASA Astrophysics Data System (ADS)

Barcza, Gergely; Barford, William; Gebhard, Florian; Legeza, Örs

2013-06-01

We study theoretically polydiacetylene chains diluted in their monomer matrix. We employ the density matrix renormalization group method on finite chains to calculate the ground state and low-lying excitations of the corresponding Peierls-Hubbard-Ohno Hamiltonian which is characterized by the electron transfer amplitude t0 between nearest neighbors, by the electron-phonon coupling constant α, by the Hubbard interaction U, and by the long-range interaction V. We treat the lattice relaxation in the adiabatic limit, i.e., we calculate the polaronic lattice distortions for each excited state. Using chains with up to 102 lattice sites, we can safely perform the extrapolation to the thermodynamic limit for the ground-state energy and conformation, the single-particle gap, and the energies of the singlet exciton, the triplet ground state, and the optical excitation of the triplet ground state. The corresponding gaps are known with high precision from experiments. We determine a coherent parameter set (t0*=2.4eV,α*=3.4eV/Å,U*=6eV,V*=3eV) from a fit of the experimental gap energies to the theoretical values which we obtain for 81 parameter points in the four-dimensional search space (t0,α,U,V). We identify dark in-gap states in the singlet and triplet sectors as seen in experiments. Using a fairly stiff spring constant, the length of our unit cell is about 1% larger than its experimental value.

Strongly correlated fermions after a quantum quench.

PubMed

Manmana, S R; Wessel, S; Noack, R M; Muramatsu, A

2007-05-25

Using the adaptive time-dependent density-matrix renormalization group method, we study the time evolution of strongly correlated spinless fermions on a one-dimensional lattice after a sudden change of the interaction strength. For certain parameter values, two different initial states (e.g., metallic and insulating) lead to observables which become indistinguishable after relaxation. We find that the resulting quasistationary state is nonthermal. This result holds for both integrable and nonintegrable variants of the system.

Comprehensive renormalization group analysis of the littlest seesaw model

NASA Astrophysics Data System (ADS)

Geib, Tanja; King, Stephen F.

2018-04-01

We present a comprehensive renormalization group analysis of the littlest seesaw model involving two right-handed neutrinos and a very constrained Dirac neutrino Yukawa coupling matrix. We perform the first χ2 analysis of the low energy masses and mixing angles, in the presence of renormalization group corrections, for various right-handed neutrino masses and mass orderings, both with and without supersymmetry. We find that the atmospheric angle, which is predicted to be near maximal in the absence of renormalization group corrections, may receive significant corrections for some nonsupersymmetric cases, bringing it into close agreement with the current best fit value in the first octant. By contrast, in the presence of supersymmetry, the renormalization group corrections are relatively small, and the prediction of a near maximal atmospheric mixing angle is maintained, for the studied cases. Forthcoming results from T2K and NO ν A will decisively test these models at a precision comparable to the renormalization group corrections we have calculated.

Functional renormalization group and Kohn-Sham scheme in density functional theory

NASA Astrophysics Data System (ADS)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

Numerical renormalization group method for entanglement negativity at finite temperature

NASA Astrophysics Data System (ADS)

Shim, Jeongmin; Sim, H.-S.; Lee, Seung-Sup B.

2018-04-01

We develop a numerical method to compute the negativity, an entanglement measure for mixed states, between the impurity and the bath in quantum impurity systems at finite temperature. We construct a thermal density matrix by using the numerical renormalization group (NRG), and evaluate the negativity by implementing the NRG approximation that reduces computational cost exponentially. We apply the method to the single-impurity Kondo model and the single-impurity Anderson model. In the Kondo model, the negativity exhibits a power-law scaling at temperature much lower than the Kondo temperature and a sudden death at high temperature. In the Anderson model, the charge fluctuation of the impurity contributes to the negativity even at zero temperature when the on-site Coulomb repulsion of the impurity is finite, while at low temperature the negativity between the impurity spin and the bath exhibits the same power-law scaling behavior as in the Kondo model.

Staggered Orbital Currents in the Half-Filled Two-Leg Ladder

NASA Astrophysics Data System (ADS)

Fjaerestad, J. O.; Marston, Brad; Sudbo, A.

2002-03-01

We present strong analytical and numerical evidence for the existence of a staggered flux (SF) phase in the half-filled two-leg ladder, with true long-range order in the counter-circulating currents. Using abelian bosonization with a careful treatment of the Klein factors, we show that a certain phase of the half-filled ladder, previously identified as having spin-Peierls order, instead exhibits staggered orbital currents with no dimerization.(J. O. Fjærestad and J. B. Marston, cond- mat/0107094.) This result, combined with a weak-coupling renormalization-group analysis, implies that the SF phase exists in a region of the phase diagram of the half-filled t-U-V-J ladder. Using the density-matrix renormalization-group (DMRG) approach generalized to complex-valued wavefunctions, we demonstrate that the SF phase exhibits robust currents at intermediate values of the interaction strengths.

Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization.

PubMed

Ren, Jiajun; Yi, Yuanping; Shuai, Zhigang

2016-10-11

We propose an inner space perturbation theory (isPT) to replace the expensive iterative diagonalization in the standard density matrix renormalization group theory (DMRG). The retained reduced density matrix eigenstates are partitioned into the active and secondary space. The first-order wave function and the second- and third-order energies are easily computed by using one step Davidson iteration. Our formulation has several advantages including (i) keeping a balance between the efficiency and accuracy, (ii) capturing more entanglement with the same amount of computational time, (iii) recovery of the standard DMRG when all the basis states belong to the active space. Numerical examples for the polyacenes and periacene show that the efficiency gain is considerable and the accuracy loss due to the perturbation treatment is very small, when half of the total basis states belong to the active space. Moreover, the perturbation calculations converge in all our numerical examples.

Functional renormalization group approach to electronic structure calculations for systems without translational symmetry

NASA Astrophysics Data System (ADS)

Seiler, Christian; Evers, Ferdinand

2016-10-01

A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG flow is organized in the energy-domain rather than in k space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band structure, such as disordered metals or molecules. The energy-domain FRG (ɛ FRG) presented here accounts for Fermi-liquid corrections to quasiparticle energies and particle-hole excitations. It goes beyond the state of the art G W -BSE , because in ɛ FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the ɛ FRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of ɛ FRG to the spinless disordered Hubbard model we calculate its phase boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S =1 /2 is also given.

Exact mapping between system-reservoir quantum models and semi-infinite discrete chains using orthogonal polynomials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chin, Alex W.; Rivas, Angel; Huelga, Susana F.

2010-09-15

By using the properties of orthogonal polynomials, we present an exact unitary transformation that maps the Hamiltonian of a quantum system coupled linearly to a continuum of bosonic or fermionic modes to a Hamiltonian that describes a one-dimensional chain with only nearest-neighbor interactions. This analytical transformation predicts a simple set of relations between the parameters of the chain and the recurrence coefficients of the orthogonal polynomials used in the transformation and allows the chain parameters to be computed using numerically stable algorithms that have been developed to compute recurrence coefficients. We then prove some general properties of this chain systemmore » for a wide range of spectral functions and give examples drawn from physical systems where exact analytic expressions for the chain properties can be obtained. Crucially, the short-range interactions of the effective chain system permit these open-quantum systems to be efficiently simulated by the density matrix renormalization group methods.« less

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states.

PubMed

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states

NASA Astrophysics Data System (ADS)

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B.; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Chopped random-basis quantum optimization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caneva, Tommaso; Calarco, Tommaso; Montangero, Simone

2011-08-15

In this work, we describe in detail the chopped random basis (CRAB) optimal control technique recently introduced to optimize time-dependent density matrix renormalization group simulations [P. Doria, T. Calarco, and S. Montangero, Phys. Rev. Lett. 106, 190501 (2011)]. Here, we study the efficiency of this control technique in optimizing different quantum processes and we show that in the considered cases we obtain results equivalent to those obtained via different optimal control methods while using less resources. We propose the CRAB optimization as a general and versatile optimal control technique.

Dynamical quadrupole structure factor of frustrated ferromagnetic chain

NASA Astrophysics Data System (ADS)

Onishi, Hiroaki

2018-05-01

We investigate the dynamical quadrupole structure factor of a spin-1/2 J1-J2 Heisenberg chain with competing ferromagnetic J1 and antiferromagnetic J2 in a magnetic field by exploiting density-matrix renormalization group techniques. In a field-induced spin nematic regime, we observe gapless excitations at q = π according to quasi-long-range antiferro-quadrupole correlations. The gapless excitation mode has a quadratic form at the saturation, while it changes into a linear dispersion as the magnetization decreases.

Nature of Continuous Phase Transitions in Interacting Topological Insulators

DOE PAGES

Zeng, Tian-sheng; Zhu, Wei; Zhu, Jianxin; ...

2017-11-08

Here, we revisit the effects of the Hubbard repulsion on quantum spin Hall effects (QSHE) in two-dimensional quantum lattice models. We present both unbiased exact diagonalization and density-matrix renormalization group simulations with numerical evidence for a continuous quantum phase transition (CQPT) separating QSHE from the topologically trivial antiferromagnetic phase. Our numerical results suggest that the nature of CQPT exhibits distinct finite-size scaling behaviors, which may be consistent with either Ising or XY universality classes for different time-reversal symmetric QSHE systems.

Nature of Continuous Phase Transitions in Interacting Topological Insulators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeng, Tian-sheng; Zhu, Wei; Zhu, Jianxin

Here, we revisit the effects of the Hubbard repulsion on quantum spin Hall effects (QSHE) in two-dimensional quantum lattice models. We present both unbiased exact diagonalization and density-matrix renormalization group simulations with numerical evidence for a continuous quantum phase transition (CQPT) separating QSHE from the topologically trivial antiferromagnetic phase. Our numerical results suggest that the nature of CQPT exhibits distinct finite-size scaling behaviors, which may be consistent with either Ising or XY universality classes for different time-reversal symmetric QSHE systems.

Disorder effect on the Friedel oscillations in a one-dimensional Mott insulator

NASA Astrophysics Data System (ADS)

Weiss, Y.; Goldstein, M.; Berkovits, R.

2007-07-01

The Friedel oscillations resulting from coupling a quantum dot to one edge of a disordered one-dimensional wire in the Mott insulator regime are calculated numerically using the density matrix renormalization group method. By investigating the influence of a constant weak disorder on the Friedel oscillations decay we find that the effect of disorder is reduced by increasing the interaction strength. This behavior is opposite to the recently reported influence of disorder in the Anderson insulator regime.

Unconventional field induced phases in a quantum magnet formed by free radical tetramers

NASA Astrophysics Data System (ADS)

Saúl, Andrés; Gauthier, Nicolas; Askari, Reza Moosavi; Côté, Michel; Maris, Thierry; Reber, Christian; Lannes, Anthony; Luneau, Dominique; Nicklas, Michael; Law, Joseph M.; Green, Elizabeth Lauren; Wosnitza, Jochen; Bianchi, Andrea Daniele; Feiguin, Adrian

2018-02-01

We report experimental and theoretical studies on the magnetic and thermodynamic properties of NIT-2Py, a free radical based organic magnet. From magnetization and specific-heat measurements we establish the temperature versus magnetic field phase diagram which includes two Bose-Einstein condensates (BEC) and an infrequent half-magnetization plateau. Calculations based on density functional theory demonstrate that magnetically this system can be mapped to a quasi-two-dimensional structure of weakly coupled tetramers. Density matrix renormalization group calculations show the unusual characteristics of the BECs where the spins forming the low-field condensate are different than those participating in the high-field one.

Orbital currents in a generalized Hubbard ladder

NASA Astrophysics Data System (ADS)

Fjaerestad, John O.

2004-03-01

We study a phase with orbital currents (d-density wave (DDW)/staggered flux phase) in a generalized Hubbard model on the two-leg ladder at zero temperature. Bosonization and perturbative renormalization-group calculations are used to identify a parameter region with long-range DDW order in the weakly interacting half-filled ladder. Finite-size density-matrix renormalization-group (DMRG) studies of ladders with up to 200 rungs, for rational hole dopings δ and intermediate-strength interactions, find that currents remain large in the doped DDW phase, with no evidence of decay.^1,2,3 Motivated by these results, we consider an effective bosonization description of the doped DDW phase in which quantum fluctuations in the total charge mode are neglected.^3 This leads to an analytically solvable Frenkel-Kontorova-like model which predicts that the staggered rung current and the rung electron density show periodic spatial oscillations with wavelengths 2/δ and 1/δ, respectively, with the density minima located at the zeros (domain walls) of the staggered rung current, in good agreement with the DMRG results. We comment on the question of the nature of the asymptotic current correlations in the doped DDW phase. ^1U. Schollwöck, S. Chakravarty, J. O. Fjaerestad, J. B. Marston, and M. Troyer, Phys. Rev. Lett. 90, 186401 (2003). ^2M. Troyer, invited talk at this meeting. ^3J. O. Fjaerestad, J. B. Marston, and U. Schollwöck, unpublished.

Entanglement dynamics in critical random quantum Ising chain with perturbations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Yichen, E-mail: ychuang@caltech.edu

We simulate the entanglement dynamics in a critical random quantum Ising chain with generic perturbations using the time-evolving block decimation algorithm. Starting from a product state, we observe super-logarithmic growth of entanglement entropy with time. The numerical result is consistent with the analytical prediction of Vosk and Altman using a real-space renormalization group technique. - Highlights: • We study the dynamical quantum phase transition between many-body localized phases. • We simulate the dynamics of a very long random spin chain with matrix product states. • We observe numerically super-logarithmic growth of entanglement entropy with time.

Simple Approach to Renormalize the Cabibbo-Kobayashi-Maskawa Matrix

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kniehl, Bernd A.; Sirlin, Alberto

2006-12-01

We present an on-shell scheme to renormalize the Cabibbo-Kobayashi-Maskawa (CKM) matrix. It is based on a novel procedure to separate the external-leg mixing corrections into gauge-independent self-mass and gauge-dependent wave function renormalization contributions, and to implement the on-shell renormalization of the former with nondiagonal mass counterterm matrices. Diagonalization of the complete mass matrix leads to an explicit CKM counterterm matrix, which automatically satisfies all the following important properties: it is gauge independent, preserves unitarity, and leads to renormalized amplitudes that are nonsingular in the limit in which any two fermions become mass degenerate.

Pairing of one-dimensional Bose-Fermi mixtures with unequal masses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rizzi, Matteo; Max Planck Institut fuer QuantenOptik, Hans Kopfermann Strasse 1, D-85748 Garching; Imambekov, Adilet

We have considered one-dimensional Bose-Fermi mixture with equal densities and unequal masses using numerical density matrix renormalization group. For the mass ratio of K-Rb mixture and attraction between bosons and fermions, we determined the phase diagram. For weak boson-boson interactions, there is a direct transition between two-component Luttinger liquid and collapsed phases as the boson-fermion attraction is increased. For strong enough boson-boson interactions, we find an intermediate 'paired' phase, which is a single-component Luttinger liquid of composite particles. We investigated correlation functions of such a 'paired' phase, studied the stability of 'paired' phase to density imbalance, and discussed various experimentalmore » techniques which can be used to detect it.« less

Encoding the structure of many-body localization with matrix product operators

NASA Astrophysics Data System (ADS)

Pekker, David; Clark, Bryan K.

2017-01-01

Anderson insulators are noninteracting disordered systems which have localized single-particle eigenstates. The interacting analog of Anderson insulators are the many-body localized (MBL) phases. The spectrum of the many-body eigenstates of an Anderson insulator is efficiently represented as a set of product states over the single-particle modes. We show that product states over matrix product operators of small bond dimension is the corresponding efficient description of the spectrum of an MBL insulator. In this language all of the many-body eigenstates are encoded by matrix product states (i.e., density matrix renormalization group wave functions) consisting of only two sets of low bond dimension matrices per site: the Gi matrices corresponding to the local ground state on site i and the Ei matrices corresponding to the local excited state. All 2n eigenstates can be generated from all possible combinations of these sets of matrices.

Critical behavior of the extended Hubbard model with bond dimerization

NASA Astrophysics Data System (ADS)

Ejima, Satoshi; Lange, Florian; Essler, Fabian H. L.; Fehske, Holger

2018-05-01

Exploiting the matrix-product-state based density-matrix renormalization group (DMRG) technique we study the one-dimensional extended (U-V) Hubbard model with explicit bond dimerization in the half-filled band sector. In particular we investigate the nature of the quantum phase transition, taking place with growing ratio V / U between the symmetry-protected-topological and charge-density-wave insulating states. The (weak-coupling) critical line of continuous Ising transitions with central charge c = 1 / 2 terminates at a tricritical point belonging to the universality class of the dilute Ising model with c = 7 / 10 . We demonstrate that our DMRG data perfectly match with (tricritical) Ising exponents, e.g., for the order parameter β = 1 / 8 (1/24) and correlation length ν = 1 (5/9). Beyond the tricritical Ising point, in the strong-coupling regime, the quantum phase transition becomes first order.

Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics: Quantum many-body physics of ultracold molecules in optical lattices: models and simulation methods

NASA Astrophysics Data System (ADS)

Wall, Michael

2014-03-01

Experimental progress in generating and manipulating synthetic quantum systems, such as ultracold atoms and molecules in optical lattices, has revolutionized our understanding of quantum many-body phenomena and posed new challenges for modern numerical techniques. Ultracold molecules, in particular, feature long-range dipole-dipole interactions and a complex and selectively accessible internal structure of rotational and hyperfine states, leading to many-body models with long range interactions and many internal degrees of freedom. Additionally, the many-body physics of ultracold molecules is often probed far from equilibrium, and so algorithms which simulate quantum many-body dynamics are essential. Numerical methods which are to have significant impact in the design and understanding of such synthetic quantum materials must be able to adapt to a variety of different interactions, physical degrees of freedom, and out-of-equilibrium dynamical protocols. Matrix product state (MPS)-based methods, such as the density-matrix renormalization group (DMRG), have become the de facto standard for strongly interacting low-dimensional systems. Moreover, the flexibility of MPS-based methods makes them ideally suited both to generic, open source implementation as well as to studies of the quantum many-body dynamics of ultracold molecules. After introducing MPSs and variational algorithms using MPSs generally, I will discuss my own research using MPSs for many-body dynamics of long-range interacting systems. In addition, I will describe two open source implementations of MPS-based algorithms in which I was involved, as well as educational materials designed to help undergraduates and graduates perform research in computational quantum many-body physics using a variety of numerical methods including exact diagonalization and static and dynamic variational MPS methods. Finally, I will mention present research on ultracold molecules in optical lattices, such as the exploration of many-body physics with polyatomic molecules, and the next generation of open source matrix product state codes. This work was performed in the research group of Prof. Lincoln D. Carr.

Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe 2 S 3 : Combined ab initio and density matrix renormalization group study

DOE PAGES

Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo; ...

2016-08-10

The recent discovery of superconductivity under high pressure in the two-leg ladder compound BaFe 2S 3 [H. Takahashi et al., Nat. Mater. 14, 1008 (2015)] opens a broad avenue of research, because it represents the first report of pairing tendencies in a quasi-one-dimensional iron-based high-critical-temperature superconductor. Similarly, as in the case of the cuprates, ladders and chains can be far more accurately studied using many-body techniques and model Hamiltonians than their layered counterparts, particularly if several orbitals are active. In this publication, we derive a two-orbital Hubbard model from first principles that describes individual ladders of BaFe 2S 3. Themore » model is studied with the density matrix renormalization group. These first reported results are exciting for two reasons: (i) at half-filling, ferromagnetic order emerges as the dominant magnetic pattern along the rungs of the ladder, and antiferromagnetic order along the legs, in excellent agreement with neutron experiments; and (ii) with hole doping, pairs form in the strong coupling regime, as found by studying the binding energy of two holes doped on the half-filled system. In addition, orbital selective Mott phase characteristics develop with doping, with only oneWannier orbital receiving the hole carriers while the other remains half-filled. Lastly, these results suggest that the analysis of models for iron-based two-leg ladders could clarify the origin of pairing tendencies and other exotic properties of iron-based high-critical-temperature superconductors in general.« less

Magnetic field dependent dynamics and field-driven metal-to-insulator transition of the half-filled Hubbard model: A DMFT+DMRG study

DOE PAGES

Zhu, Wei; Sheng, D. N.; Zhu, Jian -Xin

2017-08-14

Here, we study the magnetic field-driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group algorithm. The method enables us to obtain a high-resolution spectral densities in the presence of a magnetic field. It is found that the Kondo resonance at the Fermi level splits at relatively high magnetic field: the spin-up and -down components move away from the Fermi level and finally form a spin-polarized band insulator. By calculating the magnetization and spin susceptibility, we clarify that an applied magnetic field drives amore » transition from a paramagnetic metallic phase to a band insulating phase. In the weak interaction regime, the nature of the transition is continuous and captured by the Stoner's description, while in the strong interaction regime the transition is very likely to be metamagnetic, evidenced by the hysteresis curve. Furthermore, we determine the phase boundary by tracking the kink in the magnetic susceptibility, and the steplike change of the entanglement entropy and the entanglement gap closing. Interestingly, the phase boundaries determined from these two different ways are largely consistent with each other.« less

Magnetic field dependent dynamics and field-driven metal-to-insulator transition of the half-filled Hubbard model: A DMFT+DMRG study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Wei; Sheng, D. N.; Zhu, Jian -Xin

Here, we study the magnetic field-driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group algorithm. The method enables us to obtain a high-resolution spectral densities in the presence of a magnetic field. It is found that the Kondo resonance at the Fermi level splits at relatively high magnetic field: the spin-up and -down components move away from the Fermi level and finally form a spin-polarized band insulator. By calculating the magnetization and spin susceptibility, we clarify that an applied magnetic field drives amore » transition from a paramagnetic metallic phase to a band insulating phase. In the weak interaction regime, the nature of the transition is continuous and captured by the Stoner's description, while in the strong interaction regime the transition is very likely to be metamagnetic, evidenced by the hysteresis curve. Furthermore, we determine the phase boundary by tracking the kink in the magnetic susceptibility, and the steplike change of the entanglement entropy and the entanglement gap closing. Interestingly, the phase boundaries determined from these two different ways are largely consistent with each other.« less

Anisotropy-driven transition from the Moore-Read state to quantum Hall stripes

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Sodemann, Inti; Sheng, D. N.; Fu, Liang

2017-05-01

We investigate the nature of the quantum Hall liquid in a half-filled second Landau level (n =1 ) as a function of band mass anisotropy using numerical exact diagonalization and density matrix renormalization group methods. We find increasing the mass anisotropy induces a quantum phase transition from the Moore-Read state to a charge density wave state. By analyzing the energy spectrum, guiding center structure factors, and by adding weak pinning potentials, we show that this charge density wave is a unidirectional quantum Hall stripe, which has a periodicity of a few magnetic lengths and survives in the thermodynamic limit. We find smooth profiles for the guiding center occupation function that reveal the strong coupling nature of the array of chiral Luttinger liquids residing at the stripe edges.

Charged plate in asymmetric electrolytes: One-loop renormalization of surface charge density and Debye length due to ionic correlations.

PubMed

Ding, Mingnan; Lu, Bing-Sui; Xing, Xiangjun

2016-10-01

Self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a m:-n electrolyte. A perturbation series is developed in terms of g=4πκb, where band1/κ are Bjerrum length and bare Debye length, respectively. To the zeroth order, we obtain the nonlinear Poisson-Boltzmann theory. For asymmetric electrolytes (m≠n), the first order (one-loop) correction to mean potential contains a secular term, which indicates the breakdown of the regular perturbation method. Using a renormalizaton group transformation, we remove the secular term and obtain a globally well-behaved one-loop approximation with a renormalized Debye length and a renormalized surface charge density. Furthermore, we find that if the counterions are multivalent, the surface charge density is renormalized substantially downwards and may undergo a change of sign, if the bare surface charge density is sufficiently large. Our results agrees with large MC simulation even when the density of electrolytes is relatively high.

Charge and Spin Dynamics of the Hubbard Chains

NASA Technical Reports Server (NTRS)

Park, Youngho; Liang, Shoudan

1999-01-01

We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get good accuracy for the low energy excitations. We study the charge and spin gaps, bandwidths and weights of the spectra for various values of the on-site Coulomb interaction U and the electron filling. In the low energy part, the local correlation functions are different for the charge and spin. The bandwidths are proportional to t for the charge and J for the spin respectively.

Scaling of the local quantum uncertainty at quantum phase transitions

NASA Astrophysics Data System (ADS)

Coulamy, I. B.; Warnes, J. H.; Sarandy, M. S.; Saguia, A.

2016-04-01

We investigate the local quantum uncertainty (LQU) between a block of L qubits and one single qubit in a composite system of n qubits driven through a quantum phase transition (QPT). A first-order QPT is analytically considered through a Hamiltonian implementation of the quantum search. In the case of second-order QPTs, we consider the transverse-field Ising chain via a numerical analysis through density matrix renormalization group. For both cases, we compute the LQU for finite-sizes as a function of L and of the coupling parameter, analyzing its pronounced behavior at the QPT.

DMRG study of fractional quantum Hall effect and valley skyrmions in graphene

NASA Astrophysics Data System (ADS)

Shibata, Naokazu

2011-12-01

The ground state and low-energy excitations of graphene and its bilayer are investigated by the density matrix renormalization group (DMRG) method. We analyze the effect of Coulomb interaction between the electrons including valley degrees of freedoms. The obtained results show finite charge excitation gap at various fractional fillings νn = 1/3, 2/5, 2/3 in the n = 0 and 1 Landau levels of single-layer graphene (SLG) and n = 2 Landau level of bilayer graphene (BLG). The lowest charge excitations at ν = 1/3, and 1 in SLG are valley skyrmions.

Ising order in a magnetized Heisenberg chain subject to a uniform Dzyaloshinskii-Moriya interaction

DOE PAGES

Chan, Yang-Hao; Jin, Wen; Jiang, Hong-Chen; ...

2017-12-29

We report a combined analytical and density matrix renormalized group study of the antiferromagnetic XXZ spin-1/2 Heisenberg chain subject to a uniform Dzyaloshinskii-Moriya (DM) interaction and a transverse magnetic eld. The numerically determined phase diagram of this model, which features two ordered Ising phases and a critical Luttinger liquid one with fully broken spin-rotational symmetry, agrees well with the predictions of Garate and Affleck [Phys. Rev. B 81, 144419 (2010)]. We also con rm the prevalence of the Nz Neel Ising order in the regime of comparable DM and magnetic field magnitudes.

Ising order in a magnetized Heisenberg chain subject to a uniform Dzyaloshinskii-Moriya interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan, Yang-Hao; Jin, Wen; Jiang, Hong-Chen

We report a combined analytical and density matrix renormalized group study of the antiferromagnetic XXZ spin-1/2 Heisenberg chain subject to a uniform Dzyaloshinskii-Moriya (DM) interaction and a transverse magnetic eld. The numerically determined phase diagram of this model, which features two ordered Ising phases and a critical Luttinger liquid one with fully broken spin-rotational symmetry, agrees well with the predictions of Garate and Affleck [Phys. Rev. B 81, 144419 (2010)]. We also con rm the prevalence of the Nz Neel Ising order in the regime of comparable DM and magnetic field magnitudes.

Fractional charge and emergent mass hierarchy in diagonal two-leg t – J cylinders

DOE PAGES

Jiang, Yi-Fan; Jiang, Hong-Chen; Yao, Hong; ...

2017-06-06

Here, we define a class of “diagonal” tmore » $-$ J ladders rotated by π / 4 relative to the canonical lattice directions of the square lattice, and study it using density matrix renormalization group. Here, we focus on the two-leg cylinder with a doped hole concentration near x = $$\\frac{1}{4}$$ . At exactly x = $$\\frac{1}{4}$$, the system forms a period 4 charge density wave and exhibits spin-charge separation. Slightly away from $$\\frac{1}{4}$$ doping, we observe several topologically distinct types of solitons with well-defined fractionalized quantum numbers. Remarkably, given the absence of any obvious small parameter, the effective masses of the emergent solitons differ by several orders of magnitude.« less

Matrix-product-operator approach to the nonequilibrium steady state of driven-dissipative quantum arrays

NASA Astrophysics Data System (ADS)

Mascarenhas, Eduardo; Flayac, Hugo; Savona, Vincenzo

2015-08-01

We develop a numerical procedure to efficiently model the nonequilibrium steady state of one-dimensional arrays of open quantum systems based on a matrix-product operator ansatz for the density matrix. The procedure searches for the null eigenvalue of the Liouvillian superoperator by sweeping along the system while carrying out a partial diagonalization of the single-site stationary problem. It bears full analogy to the density-matrix renormalization-group approach to the ground state of isolated systems, and its numerical complexity scales as a power law with the bond dimension. The method brings considerable advantage when compared to the integration of the time-dependent problem via Trotter decomposition, as it can address arbitrarily long-ranged couplings. Additionally, it ensures numerical stability in the case of weakly dissipative systems thanks to a slow tuning of the dissipation rates along the sweeps. We have tested the method on a driven-dissipative spin chain, under various assumptions for the Hamiltonian, drive, and dissipation parameters, and compared the results to those obtained both by Trotter dynamics and Monte Carlo wave function methods. Accurate and numerically stable convergence was always achieved when applying the method to systems with a gapped Liouvillian and a nondegenerate steady state.

Space Group Symmetry Fractionalization in a Chiral Kagome Heisenberg Antiferromagnet.

PubMed

Zaletel, Michael P; Zhu, Zhenyue; Lu, Yuan-Ming; Vishwanath, Ashvin; White, Steven R

2016-05-13

The anyonic excitations of a spin liquid can feature fractional quantum numbers under space group symmetries. Detecting these fractional quantum numbers, which are analogs of the fractional charge of Laughlin quasiparticles, may prove easier than the direct observation of anyonic braiding and statistics. Motivated by the recent numerical discovery of spin-liquid phases in the kagome Heisenberg antiferromagnet, we theoretically predict the pattern of space group symmetry fractionalization in the kagome lattice SO(3)-symmetric chiral spin liquid. We provide a method to detect these fractional quantum numbers in finite-size numerics which is simple to implement in the density matrix renormalization group. Applying these developments to the chiral spin liquid phase of a kagome Heisenberg model, we find perfect agreement between our theoretical prediction and numerical observations.

Renormalized Energy Concentration in Random Matrices

NASA Astrophysics Data System (ADS)

Borodin, Alexei; Serfaty, Sylvia

2013-05-01

We define a "renormalized energy" as an explicit functional on arbitrary point configurations of constant average density in the plane and on the real line. The definition is inspired by ideas of Sandier and Serfaty (From the Ginzburg-Landau model to vortex lattice problems, 2012; 1D log-gases and the renormalized energy, 2013). Roughly speaking, it is obtained by subtracting two leading terms from the Coulomb potential on a growing number of charges. The functional is expected to be a good measure of disorder of a configuration of points. We give certain formulas for its expectation for general stationary random point processes. For the random matrix β-sine processes on the real line ( β = 1,2,4), and Ginibre point process and zeros of Gaussian analytic functions process in the plane, we compute the expectation explicitly. Moreover, we prove that for these processes the variance of the renormalized energy vanishes, which shows concentration near the expected value. We also prove that the β = 2 sine process minimizes the renormalized energy in the class of determinantal point processes with translation invariant correlation kernels.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

PubMed

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

Ising tricriticality in the extended Hubbard model with bond dimerization

NASA Astrophysics Data System (ADS)

Fehske, Holger; Ejima, Satoshi; Lange, Florian; Essler, Fabian H. L.

We explore the quantum phase transition between Peierls and charge-density-wave insulating states in the one-dimensional, half-filled, extended Hubbard model with explicit bond dimerization. We show that the critical line of the continuous Ising transition terminates at a tricritical point, belonging to the universality class of the tricritical Ising model with central charge c=7/10. Above this point, the quantum phase transition becomes first order. Employing a numerical matrix-product-state based (infinite) density-matrix renormalization group method we determine the ground-state phase diagram, the spin and two-particle charge excitations gaps, and the entanglement properties of the model with high precision. Performing a bosonization analysis we can derive a field description of the transition region in terms of a triple sine-Gordon model. This allows us to derive field theory predictions for the power-law (exponential) decay of the density-density (spin-spin) and bond-order-wave correlation functions, which are found to be in excellent agreement with our numerical results. This work was supported by Deutsche Forschungsgemeinschaft (Germany), SFB 652, project B5, and by the EPSRC under Grant No. EP/N01930X/1 (FHLE).

Computation of parton distributions from the quasi-PDF approach at the physical point

NASA Astrophysics Data System (ADS)

Alexandrou, Constantia; Bacchio, Simone; Cichy, Krzysztof; Constantinou, Martha; Hadjiyiannakou, Kyriakos; Jansen, Karl; Koutsou, Giannis; Scapellato, Aurora; Steffens, Fernanda

2018-03-01

We show the first results for parton distribution functions within the proton at the physical pion mass, employing the method of quasi-distributions. In particular, we present the matrix elements for the iso-vector combination of the unpolarized, helicity and transversity quasi-distributions, obtained with Nf = 2 twisted mass cloverimproved fermions and a proton boosted with momentum |p→| = 0.83 GeV. The momentum smearing technique has been applied to improve the overlap with the proton boosted state. Moreover, we present the renormalized helicity matrix elements in the RI' scheme, following the non-perturbative renormalization prescription recently developed by our group.

Renormalized dynamics of the Dean-Kawasaki model

NASA Astrophysics Data System (ADS)

Bidhoodi, Neeta; Das, Shankar P.

2015-07-01

We study the model of a supercooled liquid for which the equation of motion for the coarse-grained density ρ (x ,t ) is the nonlinear diffusion equation originally proposed by Dean and Kawasaki, respectively, for Brownian and Newtonian dynamics of fluid particles. Using a Martin-Siggia-Rose (MSR) field theory we study the renormalization of the dynamics in a self-consistent form in terms of the so-called self-energy matrix Σ . The appropriate model for the renormalized dynamics involves an extended set of field variables {ρ ,θ } , linked through a nonlinear constraint. The latter incorporates, in a nonperturbative manner, the effects of an infinite number of density nonlinearities in the dynamics. We show that the contributing element of Σ which renormalizes the bare diffusion constant D0 to DR is same as that proposed by Kawasaki and Miyazima [Z. Phys. B Condens. Matter 103, 423 (1997), 10.1007/s002570050396]. DR sharply decreases with increasing density. We consider the likelihood of a ergodic-nonergodic (ENE) transition in the model beyond a critical point. The transition is characterized by the long-time limit of the density correlation freezing at a nonzero value. From our analysis we identify an element of Σ which arises from the above-mentioned nonlinear constraint and is key to the viability of the ENE transition. If this self-energy would be zero, then the model supports a sharp ENE transition with DR=0 as predicted by Kawasaki and Miyazima. With the full model having nonzero value for this self-energy, the density autocorrelation function decays to zero in the long-time limit. Hence the ENE transition is not supported in the model.

Solvable Hydrodynamics of Quantum Integrable Systems

NASA Astrophysics Data System (ADS)

Bulchandani, Vir B.; Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2017-12-01

The conventional theory of hydrodynamics describes the evolution in time of chaotic many-particle systems from local to global equilibrium. In a quantum integrable system, local equilibrium is characterized by a local generalized Gibbs ensemble or equivalently a local distribution of pseudomomenta. We study time evolution from local equilibria in such models by solving a certain kinetic equation, the "Bethe-Boltzmann" equation satisfied by the local pseudomomentum density. Explicit comparison with density matrix renormalization group time evolution of a thermal expansion in the XXZ model shows that hydrodynamical predictions from smooth initial conditions can be remarkably accurate, even for small system sizes. Solutions are also obtained in the Lieb-Liniger model for free expansion into vacuum and collisions between clouds of particles, which model experiments on ultracold one-dimensional Bose gases.

Entanglement entropy in a one-dimensional disordered interacting system: the role of localization.

PubMed

Berkovits, Richard

2012-04-27

The properties of the entanglement entropy (EE) in one-dimensional disordered interacting systems are studied. Anderson localization leaves a clear signature on the average EE, as it saturates on the length scale exceeding the localization length. This is verified by numerically calculating the EE for an ensemble of disordered realizations using the density matrix renormalization group method. A heuristic expression describing the dependence of the EE on the localization length, which takes into account finite-size effects, is proposed. This is used to extract the localization length as a function of the interaction strength. The localization length dependence on the interaction fits nicely with the expectations.

Valence bond and von Neumann entanglement entropy in Heisenberg ladders.

PubMed

Kallin, Ann B; González, Iván; Hastings, Matthew B; Melko, Roger G

2009-09-11

We present a direct comparison of the recently proposed valence bond entanglement entropy and the von Neumann entanglement entropy on spin-1/2 Heisenberg systems using quantum Monte Carlo and density-matrix renormalization group simulations. For one-dimensional chains we show that the valence bond entropy can be either less or greater than the von Neumann entropy; hence, it cannot provide a bound on the latter. On ladder geometries, simulations with up to seven legs are sufficient to indicate that the von Neumann entropy in two dimensions obeys an area law, even though the valence bond entanglement entropy has a multiplicative logarithmic correction.

Quantum critical spin-2 chain with emergent SU(3) symmetry.

PubMed

Chen, Pochung; Xue, Zhi-Long; McCulloch, I P; Chung, Ming-Chiang; Huang, Chao-Chun; Yip, S-K

2015-04-10

We study the quantum critical phase of an SU(2) symmetric spin-2 chain obtained from spin-2 bosons in a one-dimensional lattice. We obtain the scaling of the finite-size energies and entanglement entropy by exact diagonalization and density-matrix renormalization group methods. From the numerical results of the energy spectra, central charge, and scaling dimension we identify the conformal field theory describing the whole critical phase to be the SU(3)_{1} Wess-Zumino-Witten model. We find that, while the Hamiltonian is only SU(2) invariant, in this critical phase there is an emergent SU(3) symmetry in the thermodynamic limit.

Experimental observation of the 1/3 magnetization plateau in the diamond-chain compound Cu3(CO3)2(OH)2.

PubMed

Kikuchi, H; Fujii, Y; Chiba, M; Mitsudo, S; Idehara, T; Tonegawa, T; Okamoto, K; Sakai, T; Kuwai, T; Ohta, H

2005-06-10

The magnetic susceptibility, high field magnetization, and specific heat measurements of Cu3(CO3)2(OH)2, which is a model substance for the frustrating diamond spin chain model, have been performed using single crystals. Two broad peaks are observed at around 20 and 5 K in both magnetic susceptibility and specific heat results. The magnetization curve has a clear plateau at one third of the saturation magnetization. The experimental results are examined in terms of theoretical expectations based on exact diagonalization and density matrix renormalization group methods. An origin of magnetic anisotropy is also discussed.

Communication: spin-boson model with diagonal and off-diagonal coupling to two independent baths: ground-state phase transition in the deep sub-Ohmic regime.

PubMed

Zhao, Yang; Yao, Yao; Chernyak, Vladimir; Zhao, Yang

2014-04-28

We investigate a spin-boson model with two boson baths that are coupled to two perpendicular components of the spin by employing the density matrix renormalization group method with an optimized boson basis. It is revealed that in the deep sub-Ohmic regime there exists a novel second-order phase transition between two types of doubly degenerate states, which is reduced to one of the usual types for nonzero tunneling. In addition, it is found that expectation values of the spin components display jumps at the phase boundary in the absence of bias and tunneling.

Interband excitations in the 1D limit of two-band fractional Chern insulators

NASA Astrophysics Data System (ADS)

Jaworowski, Błażej; Kaczmarkiewicz, Piotr; Potasz, Paweł; Wójs, Arkadiusz

2018-05-01

We investigate the stability of the one-dimensional limit of ν = 1 / 3 Laughlin-like fractional Chern insulator with respect to the interband interaction. We propose a construction for the excitations in the infinite-interaction case and show that the energy gap remains finite in the thermodynamic limit. Next, by means of exact diagonalization and Density Matrix Renormalization Group approaches, we consider deviations from ideal dimerization and show that they reduce the stability of the FCI-like states. Finally, to show that our approach is not restricted to one model, we identify the dimer structure behind the thin-torus limit of other system - the checkerboard lattice.

Improving the efficiency of the Finite Temperature Density Matrix Renormalization Group method

NASA Astrophysics Data System (ADS)

Nocera, Alberto; Alvarez, Gonzalo

I review the basics of the finite temperature DMRG method, and then show how its efficiency can be improved by working on reduced Hilbert spaces and by using canonical approaches. My talk explains the applicability of the ancilla DMRG method beyond spins systems to t-J and Hubbard models, and addresses the computation of static and dynamical observables at finite temperature. Finally, I discuss the features of and roadmap for our DMRG + + codebase. Work done at CNMS, sponsored by the SUF Division, BES, U.S. DOE under contract with UT-Battelle. Support by the early career research program, DSUF, BES, DOE.

Quantum spin circulator in Y junctions of Heisenberg chains

NASA Astrophysics Data System (ADS)

Buccheri, Francesco; Egger, Reinhold; Pereira, Rodrigo G.; Ramos, Flávia B.

2018-06-01

We show that a quantum spin circulator, a nonreciprocal device that routes spin currents without any charge transport, can be achieved in Y junctions of identical spin-1 /2 Heisenberg chains coupled by a chiral three-spin interaction. Using bosonization, boundary conformal field theory, and density matrix renormalization group simulations, we find that a chiral fixed point with maximally asymmetric spin conductance arises at a critical point separating a regime of disconnected chains from a spin-only version of the three-channel Kondo effect. We argue that networks of spin-chain Y junctions provide a controllable approach to construct long-sought chiral spin-liquid phases.

A 640-MHz 32-megachannel real-time polyphase-FFT spectrum analyzer

NASA Technical Reports Server (NTRS)

Zimmerman, G. A.; Garyantes, M. F.; Grimm, M. J.; Charny, B.

1991-01-01

A polyphase fast Fourier transform (FFT) spectrum analyzer being designed for NASA's Search for Extraterrestrial Intelligence (SETI) Sky Survey at the Jet Propulsion Laboratory is described. By replacing the time domain multiplicative window preprocessing with polyphase filter processing, much of the processing loss of windowed FFTs can be eliminated. Polyphase coefficient memory costs are minimized by effective use of run length compression. Finite word length effects are analyzed, producing a balanced system with 8 bit inputs, 16 bit fixed point polyphase arithmetic, and 24 bit fixed point FFT arithmetic. Fixed point renormalization midway through the computation is seen to be naturally accommodated by the matrix FFT algorithm proposed. Simulation results validate the finite word length arithmetic analysis and the renormalization technique.

Classical simulation of quantum many-body systems

NASA Astrophysics Data System (ADS)

Huang, Yichen

Classical simulation of quantum many-body systems is in general a challenging problem for the simple reason that the dimension of the Hilbert space grows exponentially with the system size. In particular, merely encoding a generic quantum many-body state requires an exponential number of bits. However, condensed matter physicists are mostly interested in local Hamiltonians and especially their ground states, which are highly non-generic. Thus, we might hope that at least some physical systems allow efficient classical simulation. Starting with one-dimensional (1D) quantum systems (i.e., the simplest nontrivial case), the first basic question is: Which classes of states have efficient classical representations? It turns out that this question is quantitatively related to the amount of entanglement in the state, for states with "little entanglement'' are well approximated by matrix product states (a data structure that can be manipulated efficiently on a classical computer). At a technical level, the mathematical notion for "little entanglement'' is area law, which has been proved for unique ground states in 1D gapped systems. We establish an area law for constant-fold degenerate ground states in 1D gapped systems and thus explain the effectiveness of matrix-product-state methods in (e.g.) symmetry breaking phases. This result might not be intuitively trivial as degenerate ground states in gapped systems can be long-range correlated. Suppose an efficient classical representation exists. How can one find it efficiently? The density matrix renormalization group is the leading numerical method for computing ground states in 1D quantum systems. However, it is a heuristic algorithm and the possibility that it may fail in some cases cannot be completely ruled out. Recently, a provably efficient variant of the density matrix renormalization group has been developed for frustration-free 1D gapped systems. We generalize this algorithm to all (i.e., possibly frustrated) 1D gapped systems. Note that the ground-state energy of 1D gapless Hamiltonians is computationally intractable even in the presence of translational invariance. It is tempting to extend methods and tools in 1D to two and higher dimensions (2+D), e.g., matrix product states are generalized to tensor network states. Since an area law for entanglement (if formulated properly) implies efficient matrix product state representations in 1D, an interesting question is whether a similar implication holds in 2+D. Roughly speaking, we show that an area law for entanglement (in any reasonable formulation) does not always imply efficient tensor network representations of the ground states of 2+D local Hamiltonians even in the presence of translational invariance. It should be emphasized that this result does not contradict with the common sense that in practice quantum states with more entanglement usually require more space to be stored classically; rather, it demonstrates that the relationship between entanglement and efficient classical representations is still far from being well understood. Excited eigenstates participate in the dynamics of quantum systems and are particularly relevant to the phenomenon of many-body localization (absence of transport at finite temperature in strongly correlated systems). We study the entanglement of excited eigenstates in random spin chains and expect that its singularities coincide with dynamical quantum phase transitions. This expectation is confirmed in the disordered quantum Ising chain using both analytical and numerical methods. Finally, we study the problem of generating ground states (possibly with topological order) in 1D gapped systems using quantum circuits. This is an interesting problem both in theory and in practice. It not only characterizes the essential difference between the entanglement patterns that give rise to trivial and nontrivial topological order, but also quantifies the difficulty of preparing quantum states with a quantum computer (in experiments).

Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems.

PubMed

Li, Zhendong; Chan, Garnet Kin-Lic

2017-06-13

We present a new wave function ansatz that combines the strengths of spin projection with the language of matrix product states (MPS) and matrix product operators (MPO) as used in the density matrix renormalization group (DMRG). Specifically, spin-projected matrix product states (SP-MPS) are constructed as [Formula: see text], where [Formula: see text] is the spin projector for total spin S and |Ψ MPS (N,M) ⟩ is an MPS wave function with a given particle number N and spin projection M. This new ansatz possesses several attractive features: (1) It provides a much simpler route to achieve spin adaptation (i.e., to create eigenfunctions of Ŝ 2 ) compared to explicitly incorporating the non-Abelian SU(2) symmetry into the MPS. In particular, since the underlying state |Ψ MPS (N,M) ⟩ in the SP-MPS uses only Abelian symmetries, one does not need the singlet embedding scheme for nonsinglet states, as normally employed in spin-adapted DMRG, to achieve a single consistent variationally optimized state. (2) Due to the use of |Ψ MPS (N,M) ⟩ as its underlying state, the SP-MPS can be closely connected to broken-symmetry mean-field states. This allows one to straightforwardly generate the large number of broken-symmetry guesses needed to explore complex electronic landscapes in magnetic systems. Further, this connection can be exploited in the future development of quantum embedding theories for open-shell systems. (3) The sum of MPOs representation for the Hamiltonian and spin projector [Formula: see text] naturally leads to an embarrassingly parallel algorithm for computing expectation values and optimizing SP-MPS. (4) Optimizing SP-MPS belongs to the variation-after-projection (VAP) class of spin-projected theories. Unlike usual spin-projected theories based on determinants, the SP-MPS ansatz can be made essentially exact simply by increasing the bond dimensions in |Ψ MPS (N,M) ⟩. Computing excited states is also simple by imposing orthogonality constraints, which are simple to implement with MPS. To illustrate the versatility of SP-MPS, we formulate algorithms for the optimization of ground and excited states, develop perturbation theory based on SP-MPS, and describe how to evaluate spin-independent and spin-dependent properties such as the reduced density matrices. We demonstrate the numerical performance of SP-MPS with applications to several models typical of strong correlation, including the Hubbard model, and [2Fe-2S] and [4Fe-4S] model complexes.

Renormalization-group equations of neutrino masses and flavor mixing parameters in matter

NASA Astrophysics Data System (ADS)

Xing, Zhi-zhong; Zhou, Shun; Zhou, Ye-Ling

2018-05-01

We borrow the general idea of renormalization-group equations (RGEs) to understand how neutrino masses and flavor mixing parameters evolve when neutrinos propagate in a medium, highlighting a meaningful possibility that the genuine flavor quantities in vacuum can be extrapolated from their matter-corrected counterparts to be measured in some realistic neutrino oscillation experiments. Taking the matter parameter a≡ 2√{2}{G}F{N}_eE to be an arbitrary scale-like variable with N e being the net electron number density and E being the neutrino beam energy, we derive a complete set of differential equations for the effective neutrino mixing matrix V and the effective neutrino masses {\\tilde{m}}_i (for i = 1 , 2 , 3). Given the standard parametrization of V , the RGEs for {{\\tilde{θ}}_{12}, {\\tilde{θ}}_{13}, {\\tilde{θ}}_{23}, \\tilde{δ}} in matter are formulated for the first time. We demonstrate some useful differential invariants which retain the same form from vacuum to matter, including the well-known Naumov and Toshev relations. The RGEs of the partial μ- τ asymmetries, the off-diagonal asymmetries and the sides of unitarity triangles of V are also obtained as a by-product.

Loop optimization for tensor network renormalization

NASA Astrophysics Data System (ADS)

Yang, Shuo; Gu, Zheng-Cheng; Wen, Xiao-Gang

We introduce a tensor renormalization group scheme for coarse-graining a two-dimensional tensor network, which can be successfully applied to both classical and quantum systems on and off criticality. The key idea of our scheme is to deform a 2D tensor network into small loops and then optimize tensors on each loop. In this way we remove short-range entanglement at each iteration step, and significantly improve the accuracy and stability of the renormalization flow. We demonstrate our algorithm in the classical Ising model and a frustrated 2D quantum model. NSF Grant No. DMR-1005541 and NSFC 11274192, BMO Financial Group, John Templeton Foundation, Government of Canada through Industry Canada, Province of Ontario through the Ministry of Economic Development & Innovation.

Entanglement Holographic Mapping of Many-Body Localized System by Spectrum Bifurcation Renormalization Group

NASA Astrophysics Data System (ADS)

You, Yi-Zhuang; Qi, Xiao-Liang; Xu, Cenke

We introduce the spectrum bifurcation renormalization group (SBRG) as a generalization of the real-space renormalization group for the many-body localized (MBL) system without truncating the Hilbert space. Starting from a disordered many-body Hamiltonian in the full MBL phase, the SBRG flows to the MBL fixed-point Hamiltonian, and generates the local conserved quantities and the matrix product state representations for all eigenstates. The method is applicable to both spin and fermion models with arbitrary interaction strength on any lattice in all dimensions, as long as the models are in the MBL phase. In particular, we focus on the 1 d interacting Majorana chain with strong disorder, and map out its phase diagram using the entanglement entropy. The SBRG flow also generates an entanglement holographic mapping, which duals the MBL state to a fragmented holographic space decorated with small blackholes.

Novel formulations of CKM matrix renormalization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kniehl, Bernd A.; Sirlin, Alberto

2009-12-17

We review two recently proposed on-shell schemes for the renormalization of the Cabibbo-Kobayashi-Maskawa (CKM) quark mixing matrix in the Standard Model. One first constructs gauge-independent mass counterterm matrices for the up- and down-type quarks complying with the hermiticity of the complete mass matrices. Diagonalization of the latter then leads to explicit expressions for the CKM counterterm matrix, which are gauge independent, preserve unitarity, and lead to renormalized amplitudes that are non-singular in the limit in which any two quarks become mass degenerate. One of the schemes also automatically satisfies flavor democracy.

A renormalization group approach to identifying the local quantum numbers in a many-body localized system

NASA Astrophysics Data System (ADS)

Pekker, David; Clark, Bryan K.; Oganesyan, Vadim; Refael, Gil; Tian, Binbin

Many-body localization is a dynamical phase of matter that is characterized by the absence of thermalization. One of the key characteristics of many-body localized systems is the emergence of a large (possibly maximal) number of local integrals of motion (local quantum numbers) and corresponding conserved quantities. We formulate a robust algorithm for identifying these conserved quantities, based on Wegner's flow equations - a form of the renormalization group that works by disentangling the degrees of freedom of the system as opposed to integrating them out. We test our algorithm by explicit numerical comparison with more engineering based algorithms - Jacobi rotations and bi-partite matching. We find that the Wegner flow algorithm indeed produces the more local conserved quantities and is therefore more optimal. A preliminary analysis of the conserved quantities produced by the Wegner flow algorithm reveals the existence of at least two different localization lengthscales. Work was supported by AFOSR FA9550-10-1-0524 and FA9550-12-1-0057, the Kaufmann foundation, and SciDAC FG02-12ER46875.

Exploring excited eigenstates of many-body systems using the functional renormalization group

NASA Astrophysics Data System (ADS)

Klöckner, Christian; Kennes, Dante Marvin; Karrasch, Christoph

2018-05-01

We introduce approximate, functional renormalization group based schemes to obtain correlation functions in pure excited eigenstates of large fermionic many-body systems at arbitrary energies. The algorithms are thoroughly benchmarked and their strengths and shortcomings are documented using a one-dimensional interacting tight-binding chain as a prototypical testbed. We study two "toy applications" from the world of Luttinger liquid physics: the survival of power laws in lowly excited states as well as the spectral function of high-energy "block" excitations, which feature several single-particle Fermi edges.

Intertwined order in a frustrated four-leg t - J cylinder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dodaro, John F.; Jiang, Hong -Chen; Kivelson, Steven A.

Here, we report a density-matrix renormalization group study of the t–J model with nearest (t 1 and J 1) and next-nearest (t 2 and J 2) interactions on a four-leg cylinder with concentration δ=1/8 of doped holes. We observe an astonishingly complex interplay between uniform d-wave superconductivity (SC) and strong spin and charge-density wave ordering tendencies (SDW and CDW). Depending on parameters, the CDWs can be commensurate with period 4 or 8. By comparing the charge ordering vectors with 2k F, we rule out Fermi surface nesting-induced density wave order in our model. Magnetic frustration (i.e., J 2/J 1~1/2) significantlymore » quenches SDW correlations with little effect on the CDW. Typically, the SC order is strongly modulated at the CDW ordering vector and exhibits d-wave symmetry around the cylinder. There is no evidence of a near-degenerate tendency to pair-density wave (PDW) ordering, charge 4e SC, or orbital current order.« less

Intertwined order in a frustrated four-leg t - J cylinder

DOE PAGES

Dodaro, John F.; Jiang, Hong -Chen; Kivelson, Steven A.

2017-04-12

Here, we report a density-matrix renormalization group study of the t–J model with nearest (t 1 and J 1) and next-nearest (t 2 and J 2) interactions on a four-leg cylinder with concentration δ=1/8 of doped holes. We observe an astonishingly complex interplay between uniform d-wave superconductivity (SC) and strong spin and charge-density wave ordering tendencies (SDW and CDW). Depending on parameters, the CDWs can be commensurate with period 4 or 8. By comparing the charge ordering vectors with 2k F, we rule out Fermi surface nesting-induced density wave order in our model. Magnetic frustration (i.e., J 2/J 1~1/2) significantlymore » quenches SDW correlations with little effect on the CDW. Typically, the SC order is strongly modulated at the CDW ordering vector and exhibits d-wave symmetry around the cylinder. There is no evidence of a near-degenerate tendency to pair-density wave (PDW) ordering, charge 4e SC, or orbital current order.« less

EDITORIAL: Focus on Quantum Information and Many-Body Theory

NASA Astrophysics Data System (ADS)

Eisert, Jens; Plenio, Martin B.

2010-02-01

Quantum many-body models describing natural systems or materials and physical systems assembled piece by piece in the laboratory for the purpose of realizing quantum information processing share an important feature: intricate correlations that originate from the coherent interaction between a large number of constituents. In recent years it has become manifest that the cross-fertilization between research devoted to quantum information science and to quantum many-body physics leads to new ideas, methods, tools, and insights in both fields. Issues of criticality, quantum phase transitions, quantum order and magnetism that play a role in one field find relations to the classical simulation of quantum systems, to error correction and fault tolerance thresholds, to channel capacities and to topological quantum computation, to name but a few. The structural similarities of typical problems in both fields and the potential for pooling of ideas then become manifest. Notably, methods and ideas from quantum information have provided fresh approaches to long-standing problems in strongly correlated systems in the condensed matter context, including both numerical methods and conceptual insights. Focus on quantum information and many-body theory Contents TENSOR NETWORKS Homogeneous multiscale entanglement renormalization ansatz tensor networks for quantum critical systems M Rizzi, S Montangero, P Silvi, V Giovannetti and Rosario Fazio Concatenated tensor network states R Hübener, V Nebendahl and W Dür Entanglement renormalization in free bosonic systems: real-space versus momentum-space renormalization group transforms G Evenbly and G Vidal Finite-size geometric entanglement from tensor network algorithms Qian-Qian Shi, Román Orús, John Ove Fjærestad and Huan-Qiang Zhou Characterizing symmetries in a projected entangled pair state D Pérez-García, M Sanz, C E González-Guillén, M M Wolf and J I Cirac Matrix product operator representations B Pirvu, V Murg, J I Cirac and F Verstraete SIMULATION AND DYNAMICS A quantum differentiation of k-SAT instances B Tamir and G Ortiz Classical Ising model test for quantum circuits Joseph Geraci and Daniel A Lidar Exact matrix product solutions in the Heisenberg picture of an open quantum spin chain S R Clark, J Prior, M J Hartmann, D Jaksch and M B Plenio Exact solution of Markovian master equations for quadratic Fermi systems: thermal baths, open XY spin chains and non-equilibrium phase transition Tomaž Prosen and Bojan Žunkovič Quantum kinetic Ising models R Augusiak, F M Cucchietti, F Haake and M Lewenstein ENTANGLEMENT AND SPECTRAL PROPERTIES Ground states of unfrustrated spin Hamiltonians satisfy an area law Niel de Beaudrap, Tobias J Osborne and Jens Eisert Correlation density matrices for one-dimensional quantum chains based on the density matrix renormalization group W Münder, A Weichselbaum, A Holzner, Jan von Delft and C L Henley The invariant-comb approach and its relation to the balancedness of multipartite entangled states Andreas Osterloh and Jens Siewert Entanglement scaling of fractional quantum Hall states through geometric deformations Andreas M Läuchli, Emil J Bergholtz and Masudul Haque Entanglement versus gap for one-dimensional spin systems Daniel Gottesman and M B Hastings Entanglement spectra of critical and near-critical systems in one dimension F Pollmann and J E Moore Macroscopic bound entanglement in thermal graph states D Cavalcanti, L Aolita, A Ferraro, A García-Saez and A Acín Entanglement at the quantum phase transition in a harmonic lattice Elisabeth Rieper, Janet Anders and Vlatko Vedral Multipartite entanglement and frustration P Facchi, G Florio, U Marzolino, G Parisi and S Pascazio Entropic uncertainty relations—a survey Stephanie Wehner and Andreas Winter Entanglement in a spin system with inverse square statistical interaction D Giuliano, A Sindona, G Falcone, F Plastina and L Amico APPLICATIONS Time-dependent currents of one-dimensional bosons in an optical lattice J Schachenmayer, G Pupillo and A J Daley Implementing quantum gates using the ferromagnetic spin-J XXZ chain with kink boundary conditions Tom Michoel, Jaideep Mulherkar and Bruno Nachtergaele Long-distance entanglement in many-body atomic and optical systems Salvatore M Giampaolo and Fabrizio Illuminati QUANTUM MEMORIES AND TOPOLOGICAL ORDER Thermodynamic stability criteria for a quantum memory based on stabilizer and subsystem codes Stefano Chesi, Daniel Loss, Sergey Bravyi and Barbara M Terhal Topological color codes and two-body quantum lattice Hamiltonians M Kargarian, H Bombin and M A Martin-Delgado RENORMALIZATION Local renormalization method for random systems O Gittsovich, R Hübener, E Rico and H J Briegel

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.

PubMed

Veis, Libor; Antalík, Andrej; Brabec, Jiří; Neese, Frank; Legeza, Örs; Pittner, Jiří

2016-10-03

In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate "post-DMRG" treatment of dynamic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of nondynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular, N 2 and Cr 2 molecules and also oxo-Mn(Salen), for which we have performed the first post-DMRG computations in order to shed light on the energy ordering of the lowest spin states.

Strongly contracted canonical transformation theory

NASA Astrophysics Data System (ADS)

Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic

2010-01-01

Canonical transformation (CT) theory describes dynamic correlation in multireference systems with large active spaces. Here we discuss CT theory's intruder state problem and why our previous approach of overlap matrix truncation becomes infeasible for sufficiently large active spaces. We propose the use of strongly and weakly contracted excitation operators as alternatives for dealing with intruder states in CT theory. The performance of these operators is evaluated for the H2O, N2, and NiO molecules, with comparisons made to complete active space second order perturbation theory and Davidson-corrected multireference configuration interaction theory. Finally, using a combination of strongly contracted CT theory and orbital-optimized density matrix renormalization group theory, we evaluate the singlet-triplet gap of free base porphin using an active space containing all 24 out-of-plane 2p orbitals. Modeling dynamic correlation with an active space of this size is currently only possible using CT theory.

Ising order in a magnetized Heisenberg chain subject to a uniform Dzyaloshinskii-Moriya interaction

NASA Astrophysics Data System (ADS)

Chan, Yang-Hao; Jin, Wen; Jiang, Hong-Chen; Starykh, Oleg A.

2017-12-01

We report a combined analytical and density matrix renormalized group study of the antiferromagnetic X X Z spin-1 /2 Heisenberg chain subject to a uniform Dzyaloshinskii-Moriya (DM) interaction and a transverse magnetic field. The numerically determined phase diagram of this model, which features two ordered Ising phases and a critical Luttinger liquid, one with fully broken spin-rotational symmetry, agrees well with the predictions of Garate and Affleck [I. Garate and I. Affleck, Phys. Rev. B 81, 144419 (2010), 10.1103/PhysRevB.81.144419]. We also confirm the prevalence of the Nz Néel Ising order in the regime of comparable DM and magnetic field magnitudes.

Lattice-Assisted Spectroscopy: A Generalized Scanning Tunneling Microscope for Ultracold Atoms.

PubMed

Kantian, A; Schollwöck, U; Giamarchi, T

2015-10-16

We propose a scheme to measure the frequency-resolved local particle and hole spectra of any optical lattice-confined system of correlated ultracold atoms that offers single-site addressing and imaging, which is now an experimental reality. Combining perturbation theory and time-dependent density matrix renormalization group simulations, we quantitatively test and validate this approach of lattice-assisted spectroscopy on several one-dimensional example systems, such as the superfluid and Mott insulator, with and without a parabolic trap, and finally on edge states of the bosonic Su-Schrieffer-Heeger model. We highlight extensions of our basic scheme to obtain an even wider variety of interesting and important frequency resolved spectra.

Two band model for the cuprates

NASA Astrophysics Data System (ADS)

Liu, Shiu; White, Steven

2009-03-01

We use a numerical canonical transformation approach to derive an effective two-band model for the hole-doped cuprates, which keeps both oxygen and copper orbitals but removes double occupancy from each. A similar model was considered previously by Frenkel, Gooding, Shraiman, and Siggia (PRB 41, number 1, page 350). We compare the numerically derived model with previously obtained analytical results. In addition to the usual hopping terms between oxygens tpp and Cu-Cu exchange terms Jdd, the model also includes a strong copper-oxygen exchange interaction Jpd and a Kondo-like spin-flip oxygen-oxygen hopping term Kpdp. We use the density matrix renormalization group to study the charge, spin, and pairing properties of the derived model on ladder systems.

Ground-state properties of anyons in a one-dimensional lattice

NASA Astrophysics Data System (ADS)

Tang, Guixin; Eggert, Sebastian; Pelster, Axel

2015-12-01

Using the Anyon-Hubbard Hamiltonian, we analyze the ground-state properties of anyons in a one-dimensional lattice. To this end we map the hopping dynamics of correlated anyons to an occupation-dependent hopping Bose-Hubbard model using the fractional Jordan-Wigner transformation. In particular, we calculate the quasi-momentum distribution of anyons, which interpolates between Bose-Einstein and Fermi-Dirac statistics. Analytically, we apply a modified Gutzwiller mean-field approach, which goes beyond a classical one by including the influence of the fractional phase of anyons within the many-body wavefunction. Numerically, we use the density-matrix renormalization group by relying on the ansatz of matrix product states. As a result it turns out that the anyonic quasi-momentum distribution reveals both a peak-shift and an asymmetry which mainly originates from the nonlocal string property. In addition, we determine the corresponding quasi-momentum distribution of the Jordan-Wigner transformed bosons, where, in contrast to the hard-core case, we also observe an asymmetry for the soft-core case, which strongly depends on the particle number density.

Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models.

PubMed

Ran, Shi-Ju

2016-05-01

In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising chain and 2D classical Ising model, showing the remarkable efficiency and accuracy of the AOP.

Discretized torsional dynamics and the folding of an RNA chain.

PubMed

Fernández, A; Salthú, R; Cendra, H

1999-08-01

The aim of this work is to implement a discrete coarse codification of local torsional states of the RNA chain backbone in order to explore the long-time limit dynamics and ultimately obtain a coarse solution to the RNA folding problem. A discrete representation of the soft-mode dynamics is turned into an algorithm for a rough structure prediction. The algorithm itself is inherently parallel, as it evaluates concurrent folding possibilities by pattern recognition, but it may be implemented in a personal computer as a chain of perturbation-translation-renormalization cycles performed on a binary matrix of local topological constraints. This requires suitable representational tools and a periodic quenching of the dynamics for system renormalization. A binary coding of local topological constraints associated with each structural motif is introduced, with each local topological constraint corresponding to a local torsional state. This treatment enables us to adopt a computation time step far larger than hydrodynamic drag time scales. Accordingly, the solvent is no longer treated as a hydrodynamic drag medium. Instead we incorporate its capacity for forming local conformation-dependent dielectric domains. Each translation of the matrix of local topological constraints (LTM's) depends on the conformation-dependent local dielectric created by a confined solvent. Folding pathways are resolved as transitions between patterns of locally encoded structural signals which change within the 1 ns-100 ms time scale range. These coarse folding pathways are generated by a search at regular intervals for structural patterns in the LTM. Each pattern is recorded as a base-pairing pattern (BPP) matrix, a consensus-evaluation operation subject to a renormalization feedback loop. Since several mutually conflicting consensus evaluations might occur at a given time, the need arises for a probabilistic approach appropriate for an ensemble of RNA molecules. Thus, a statistical dynamics of consensus formation is determined by the time evolution of the base pairing probability matrix. These dynamics are generated for a functional RNA molecule, a representative of the so-called group I ribozymes, in order to test the model. The resulting ensemble of conformations is sharply peaked and the most probable structure features the predominance of all phylogenetically conserved intrachain helices tantamount to ribozyme function. Furthermore, the magnesium-aided cooperativity that leads to the shaping of the catalytic core is elucidated. Once the predictive folding algorithm has been implemented, the validity of the so-called "adiabatic approximation" is tested. This approximation requires that conformational microstates be lumped up into BPP's which are treated as quasiequilibrium states, while folding pathways are coarsely represented as sequences of BPP transitions. To test the validity of this adiabatic ansatz, a computation of the coarse Shannon information entropy sigma associated to the specific partition of conformation space into BPP's is performed taking into account the LTM evolution and contrasted with the adiabatic computation. The results reveal a subordination of torsional microstate dynamics to BPP transitions within time scales relevant to folding. This adiabatic entrainment in the long-time limit is thus identified as responsible for the expediency of the folding process.

Site-occupation embedding theory using Bethe ansatz local density approximations

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Nakatani, Naoki; Tsuchiizu, Masahisa; Fromager, Emmanuel

2018-06-01

Site-occupation embedding theory (SOET) is an alternative formulation of density functional theory (DFT) for model Hamiltonians where the fully interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting (rather than a noninteracting) one. It provides a rigorous framework for combining wave-function (or Green function)-based methods with DFT. In this work, exact expressions for the per-site energy and double occupation of the uniform Hubbard model are derived in the context of SOET. As readily seen from these derivations, the so-called bath contribution to the per-site correlation energy is, in addition to the latter, the key density functional quantity to model in SOET. Various approximations based on Bethe ansatz and perturbative solutions to the Hubbard and single-impurity Anderson models are constructed and tested on a one-dimensional ring. The self-consistent calculation of the embedded impurity wave function has been performed with the density-matrix renormalization group method. It has been shown that promising results are obtained in specific regimes of correlation and density. Possible further developments have been proposed in order to provide reliable embedding functionals and potentials.

Correlations and enlarged superconducting phase of t -J⊥ chains of ultracold molecules on optical lattices

NASA Astrophysics Data System (ADS)

Manmana, Salvatore R.; Möller, Marcel; Gezzi, Riccardo; Hazzard, Kaden R. A.

2017-10-01

We compute physical properties across the phase diagram of the t -J⊥ chain with long-range dipolar interactions, which describe ultracold polar molecules on optical lattices. Our results obtained by the density-matrix renormalization group indicate that superconductivity is enhanced when the Ising component Jz of the spin-spin interaction and the charge component V are tuned to zero and even further by the long-range dipolar interactions. At low densities, a substantially larger spin gap is obtained. We provide evidence that long-range interactions lead to algebraically decaying correlation functions despite the presence of a gap. Although this has recently been observed in other long-range interacting spin and fermion models, the correlations in our case have the peculiar property of having a small and continuously varying exponent. We construct simple analytic models and arguments to understand the most salient features.

Information loss in effective field theory: Entanglement and thermal entropies

NASA Astrophysics Data System (ADS)

Boyanovsky, Daniel

2018-03-01

Integrating out high energy degrees of freedom to yield a low energy effective field theory leads to a loss of information with a concomitant increase in entropy. We obtain the effective field theory of a light scalar field interacting with heavy fields after tracing out the heavy degrees of freedom from the time evolved density matrix. The initial density matrix describes the light field in its ground state and the heavy fields in equilibrium at a common temperature T . For T =0 , we obtain the reduced density matrix in a perturbative expansion; it reveals an emergent mixed state as a consequence of the entanglement between light and heavy fields. We obtain the effective action that determines the time evolution of the reduced density matrix for the light field in a nonperturbative Dyson resummation of one-loop correlations of the heavy fields. The Von-Neumann entanglement entropy associated with the reduced density matrix is obtained for the nonresonant and resonant cases in the asymptotic long time limit. In the nonresonant case the reduced density matrix displays an incipient thermalization albeit with a wave-vector, time and coupling dependent effective temperature as a consequence of memory of initial conditions. The entanglement entropy is time independent and is the thermal entropy for this effective, nonequilibrium temperature. In the resonant case the light field fully thermalizes with the heavy fields, the reduced density matrix loses memory of the initial conditions and the entanglement entropy becomes the thermal entropy of the light field. We discuss the relation between the entanglement entropy ultraviolet divergences and renormalization.

Absence of Long-Range Order in a Triangular Spin System with Dipolar Interactions

NASA Astrophysics Data System (ADS)

Keleş, Ahmet; Zhao, Erhai

2018-05-01

The antiferromagnetic Heisenberg model on the triangular lattice is perhaps the best known example of frustrated magnets, but it orders at low temperatures. Recent density matrix renormalization group (DMRG) calculations find that the next nearest neighbor interaction J2 enhances the frustration, and it leads to a spin liquid for J2/J1∈(0.08 ,0.15 ). In addition, a DMRG study of a dipolar Heisenberg model with longer range interactions gives evidence for a spin liquid at a small dipole tilting angle θ ∈[0 ,1 0 ° ). In both cases, the putative spin liquid region appears to be small. Here, we show that for the triangular lattice dipolar Heisenberg model, a robust quantum paramagnetic phase exists in a surprisingly wide region, θ ∈[0 ,5 4 ° ) , for dipoles tilted along the lattice diagonal direction. We obtain the phase diagram of the model by functional renormalization group (RG), which treats all magnetic instabilities on equal footing. The quantum paramagnetic phase is characterized by a smooth continuous flow of vertex functions and spin susceptibility down to the lowest RG scale, in contrast to the apparent breakdown of RG flow in phases with stripe or spiral order. Our finding points to a promising direction to search for quantum spin liquids in ultracold dipolar molecules.

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

PubMed

Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N

2012-11-13

The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.

Finite-temperature dynamics of the Mott insulating Hubbard chain

NASA Astrophysics Data System (ADS)

Nocera, Alberto; Essler, Fabian H. L.; Feiguin, Adrian E.

2018-01-01

We study the dynamical response of the half-filled one-dimensional Hubbard model for a range of interaction strengths U and temperatures T by a combination of numerical and analytical techniques. Using time-dependent density matrix renormalization group computations we find that the single-particle spectral function undergoes a crossover to a spin-incoherent Luttinger liquid regime at temperatures T ˜J =4 t2/U for sufficiently large U >4 t . At smaller values of U and elevated temperatures the spectral function is found to exhibit two thermally broadened bands of excitations, reminiscent of what is found in the Hubbard-I approximation. The dynamical density-density response function is shown to exhibit a finite-temperature resonance at low frequencies inside the Mott gap, with a physical origin similar to the Villain mode in gapped quantum spin chains. We complement our numerical computations by developing an analytic strong-coupling approach to the low-temperature dynamics in the spin-incoherent regime.

Algebraic reconstruction for 3D magnetic resonance-electrical impedance tomography (MREIT) using one component of magnetic flux density.

PubMed

Ider, Y Ziya; Onart, Serkan

2004-02-01

Magnetic resonance-electrical impedance tomography (MREIT) algorithms fall into two categories: those utilizing internal current density and those utilizing only one component of measured magnetic flux density. The latter group of algorithms have the advantage that the object does not have to be rotated in the magnetic resonance imaging (MRI) system. A new algorithm which uses only one component of measured magnetic flux density is developed. In this method, the imaging problem is formulated as the solution of a non-linear matrix equation which is solved iteratively to reconstruct resistivity. Numerical simulations are performed to test the algorithm both for noise-free and noisy cases. The uniqueness of the solution is monitored by looking at the singular value behavior of the matrix and it is shown that at least two current injection profiles are necessary. The method is also modified to handle region-of-interest reconstructions. In particular it is shown that, if the image of a certain xy-slice is sought for, then it suffices to measure the z-component of magnetic flux density up to a distance above and below that slice. The method is robust and has good convergence behavior for the simulation phantoms used.

Renormalization group study of the melting of a two-dimensional system of collapsing hard disks

NASA Astrophysics Data System (ADS)

Ryzhov, V. N.; Tareyeva, E. E.; Fomin, Yu. D.; Tsiok, E. N.; Chumakov, E. S.

2017-06-01

We consider the melting of a two-dimensional system of collapsing hard disks (a system with a hard-disk potential to which a repulsive step is added) for different values of the repulsive-step width. We calculate the system phase diagram by the method of the density functional in crystallization theory using equations of the Berezinskii-Kosterlitz-Thouless-Halperin-Nelson-Young theory to determine the lines of stability with respect to the dissociation of dislocation pairs, which corresponds to the continuous transition from the solid to the hexatic phase. We show that the crystal phase can melt via a continuous transition at low densities (the transition to the hexatic phase) with a subsequent transition from the hexatic phase to the isotropic liquid and via a first-order transition. Using the solution of renormalization group equations with the presence of singular defects (dislocations) in the system taken into account, we consider the influence of the renormalization of the elastic moduli on the form of the phase diagram.

Entanglement entropy of the Q≥4 quantum Potts chain.

PubMed

Lajkó, Péter; Iglói, Ferenc

2017-01-01

The entanglement entropy S is an indicator of quantum correlations in the ground state of a many-body quantum system. At a second-order quantum phase-transition point in one dimension S generally has a logarithmic singularity. Here we consider quantum spin chains with a first-order quantum phase transition, the prototype being the Q-state quantum Potts chain for Q>4 and calculate S across the transition point. According to numerical, density matrix renormalization group results at the first-order quantum phase transition point S shows a jump, which is expected to vanish for Q→4^{+}. This jump is calculated in leading order as ΔS=lnQ[1-4/Q-2/(QlnQ)+O(1/Q^{2})].

Mutual information, neural networks and the renormalization group

NASA Astrophysics Data System (ADS)

Koch-Janusz, Maciej; Ringel, Zohar

2018-06-01

Physical systems differing in their microscopic details often display strikingly similar behaviour when probed at macroscopic scales. Those universal properties, largely determining their physical characteristics, are revealed by the powerful renormalization group (RG) procedure, which systematically retains `slow' degrees of freedom and integrates out the rest. However, the important degrees of freedom may be difficult to identify. Here we demonstrate a machine-learning algorithm capable of identifying the relevant degrees of freedom and executing RG steps iteratively without any prior knowledge about the system. We introduce an artificial neural network based on a model-independent, information-theoretic characterization of a real-space RG procedure, which performs this task. We apply the algorithm to classical statistical physics problems in one and two dimensions. We demonstrate RG flow and extract the Ising critical exponent. Our results demonstrate that machine-learning techniques can extract abstract physical concepts and consequently become an integral part of theory- and model-building.

Broken Time-Reversal Symmetry in Strongly Correlated Ladder Structures

NASA Astrophysics Data System (ADS)

Troyer, Matthias

2004-03-01

A decade after the first detailed numerical investigations of strongly correlated ladder models, exotic and interesting phases are still being discovered. Besides charge and spin density wave states with broken translational symmetry, and resonating valence bond (RVB) type superconductivity, a time reversal symmetry borken phase was recently found at half filling [J.B. Marston et al., Phys. Rev. Lett 89, 056404 (2002)]. In this talk I will present our recent results of density matrix renormalization group (DMRG) calculations [Phys. Rev. Lett. 90, 186401 (2003)], where we provide, for the first time, in a doped strongly correlated system (two-leg ladder), a controlled theoretical demonstration of the existence of this state in which long-range ordered orbital currents are arranged in a staggered pattern. This phase, which we found to coexist with a charge density wave, is known in the literature under the names ``staggered flux phase'', ``orbital antiferromagnetism'' or ``d-density wave (DDW)''. This brings us closer to recent proposals that this order might be realized in the enigmatic pseudogap phase of the cuprate high temperature superconductors.

Quantum spin liquid signatures in Kitaev-like frustrated magnets

NASA Astrophysics Data System (ADS)

Gohlke, Matthias; Wachtel, Gideon; Yamaji, Youhei; Pollmann, Frank; Kim, Yong Baek

2018-02-01

Motivated by recent experiments on α -RuCl3 , we investigate a possible quantum spin liquid ground state of the honeycomb-lattice spin model with bond-dependent interactions. We consider the K -Γ model, where K and Γ represent the Kitaev and symmetric-anisotropic interactions between spin-1/2 moments on the honeycomb lattice. Using the infinite density matrix renormalization group, we provide compelling evidence for the existence of quantum spin liquid phases in an extended region of the phase diagram. In particular, we use transfer-matrix spectra to show the evolution of two-particle excitations with well-defined two-dimensional dispersion, which is a strong signature of a quantum spin liquid. These results are compared with predictions from Majorana mean-field theory and used to infer the quasiparticle excitation spectra. Further, we compute the dynamical structure factor using finite-size cluster computations and show that the results resemble the scattering continuum seen in neutron-scattering experiments on α -RuCl3 . We discuss these results in light of recent and future experiments.

PCA meets RG

NASA Astrophysics Data System (ADS)

Bradde, Serena; Bialek, William

A system with many degrees of freedom can be characterized by a covariance matrix; principal components analysis (PCA) focuses on the eigenvalues of this matrix, hoping to find a lower dimensional description. But when the spectrum is nearly continuous, any distinction between components that we keep and those that we ignore becomes arbitrary; it then is natural to ask what happens as we vary this arbitrary cutoff. We argue that this problem is analogous to the momentum shell renormalization group (RG). Following this analogy, we can define relevant and irrelevant operators, where the role of dimensionality is played by properties of the eigenvalue density. These results also suggest an approach to the analysis of real data. As an example, we study neural activity in the vertebrate retina as it responds to naturalistic movies, and find evidence of behavior controlled by a nontrivial fixed point. Applied to financial data, our analysis separates modes dominated by sampling noise from a smaller but still macroscopic number of modes described by a non-Gaussian distribution.

PCA Meets RG

NASA Astrophysics Data System (ADS)

Bradde, Serena; Bialek, William

2017-05-01

A system with many degrees of freedom can be characterized by a covariance matrix; principal components analysis focuses on the eigenvalues of this matrix, hoping to find a lower dimensional description. But when the spectrum is nearly continuous, any distinction between components that we keep and those that we ignore becomes arbitrary; it then is natural to ask what happens as we vary this arbitrary cutoff. We argue that this problem is analogous to the momentum shell renormalization group. Following this analogy, we can define relevant and irrelevant operators, where the role of dimensionality is played by properties of the eigenvalue density. These results also suggest an approach to the analysis of real data. As an example, we study neural activity in the vertebrate retina as it responds to naturalistic movies, and find evidence of behavior controlled by a nontrivial fixed point. Applied to financial data, our analysis separates modes dominated by sampling noise from a smaller but still macroscopic number of modes described by a non-Gaussian distribution.

Fractal dimension of interfaces in Edwards-Anderson spin glasses for up to six space dimensions.

PubMed

Wang, Wenlong; Moore, M A; Katzgraber, Helmut G

2018-03-01

The fractal dimension of domain walls produced by changing the boundary conditions from periodic to antiperiodic in one spatial direction is studied using both the strong-disorder renormalization group algorithm and the greedy algorithm for the Edwards-Anderson Ising spin-glass model for up to six space dimensions. We find that for five or fewer space dimensions, the fractal dimension is lower than the space dimension. This means that interfaces are not space filling, thus implying that replica symmetry breaking is absent in space dimensions fewer than six. However, the fractal dimension approaches the space dimension in six dimensions, indicating that replica symmetry breaking occurs above six dimensions. In two space dimensions, the strong-disorder renormalization group results for the fractal dimension are in good agreement with essentially exact numerical results, but the small difference is significant. We discuss the origin of this close agreement. For the greedy algorithm there is analytical expectation that the fractal dimension is equal to the space dimension in six dimensions and our numerical results are consistent with this expectation.

Simple on-shell renormalization framework for the Cabibbo-Kobayashi-Maskawa matrix

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kniehl, Bernd A.; Sirlin, Alberto

2006-12-01

We present an explicit on-shell framework to renormalize the Cabibbo-Kobayashi-Maskawa (CKM) quark mixing matrix at the one-loop level. It is based on a novel procedure to separate the external-leg mixing corrections into gauge-independent self-mass (sm) and gauge-dependent wave-function renormalization contributions, and to adjust nondiagonal mass counterterm matrices to cancel all the divergent sm contributions, and also their finite parts subject to constraints imposed by the Hermiticity of the mass matrices. It is also shown that the proof of gauge independence and finiteness of the remaining one-loop corrections to W{yields}q{sub i}+q{sub j} reduces to that in the unmixed, single-generation case. Diagonalizationmore » of the complete mass matrices leads then to an explicit expression for the CKM counterterm matrix, which is gauge independent, preserves unitarity, and leads to renormalized amplitudes that are nonsingular in the limit in which any two fermions become mass degenerate.« less

Local Response of Topological Order to an External Perturbation

NASA Astrophysics Data System (ADS)

Hamma, Alioscia; Cincio, Lukasz; Santra, Siddhartha; Zanardi, Paolo; Amico, Luigi

2013-05-01

We study the behavior of the Rényi entropies for the toric code subject to a variety of different perturbations, by means of 2D density matrix renormalization group and analytical methods. We find that Rényi entropies of different index α display derivatives with opposite sign, as opposed to typical symmetry breaking states, and can be detected on a very small subsystem regardless of the correlation length. This phenomenon is due to the presence in the phase of a point with flat entanglement spectrum, zero correlation length, and area law for the entanglement entropy. We argue that this kind of splitting is common to all the phases with a certain group theoretic structure, including quantum double models, cluster states, and other quantum spin liquids. The fact that the size of the subsystem does not need to scale with the correlation length makes it possible for this effect to be accessed experimentally.

Self-Avoiding Walks on the Random Lattice and the Random Hopping Model on a Cayley Tree

NASA Astrophysics Data System (ADS)

Kim, Yup

Using a field theoretic method based on the replica trick, it is proved that the three-parameter renormalization group for an n-vector model with quenched randomness reduces to a two-parameter one in the limit n (--->) 0 which corresponds to self-avoiding walks (SAWs). This is also shown by the explicit calculation of the renormalization group recursion relations to second order in (epsilon). From this reduction we find that SAWs on the random lattice are in the same universality class as SAWs on the regular lattice. By analogy with the case of the n-vector model with cubic anisotropy in the limit n (--->) 1, the fixed-point structure of the n-vector model with randomness is analyzed in the SAW limit, so that a physical interpretation of the unphysical fixed point is given. Corrections of the values of critical exponents of the unphysical fixed point published previously is also given. Next we formulate an integral equation and recursion relations for the configurationally averaged one particle Green's function of the random hopping model on a Cayley tree of coordination number ((sigma) + 1). This formalism is tested by applying it successfully to the nonrandom model. Using this scheme for 1 << (sigma) < (INFIN) we calculate the density of states of this model with a Gaussian distribution of hopping matrix elements in the range of energy E('2) > E(,c)('2), where E(,c) is a critical energy described below. The singularity in the Green's function which occurs at energy E(,1)('(0)) for (sigma) = (INFIN) is shifted to complex energy E(,1) (on the unphysical sheet of energy E) for small (sigma)('-1). This calculation shows that the density of states is smooth function of energy E around the critical energy E(,c) = Re E(,1) in accord with Wegner's theorem. In this formulation the density of states has no sharp phase transition on the real axis of E because E(,1) has developed an imaginary part. Using the Lifschitz argument, we calculate the density of states near the band edge for the model when the hopping matrix elements are governed by a bounded probability distribution. It is also shown within the dynamical system language that the density of states of the model with a bounded distribution never vanishes inside the band and we suggest a theoretical mechanism for the formation of energy bands.

Probing the Bond Order Wave Phase Transitions of the Ionic Hubbard Model by Superlattice Modulation Spectroscopy

NASA Astrophysics Data System (ADS)

Loida, Karla; Bernier, Jean-Sébastien; Citro, Roberta; Orignac, Edmond; Kollath, Corinna

2017-12-01

An exotic phase, the bond order wave, characterized by the spontaneous dimerization of the hopping, has been predicted to exist sandwiched between the band and Mott insulators in systems described by the ionic Hubbard model. Despite growing theoretical evidence, this phase still evades experimental detection. Given the recent realization of the ionic Hubbard model in ultracold atomic gases, we propose here to detect the bond order wave using superlattice modulation spectroscopy. We demonstrate, with the help of time-dependent density-matrix renormalization group and bosonization, that this spectroscopic approach reveals characteristics of both the Ising and Kosterlitz-Thouless transitions signaling the presence of the bond order wave phase. This scheme also provides insights into the excitation spectra of both the band and Mott insulators.

Quantum Dynamics of Solitons in Strongly Interacting Systems on Optical Lattices

NASA Astrophysics Data System (ADS)

Rubbo, Chester; Balakrishnan, Radha; Reinhardt, William; Satija, Indubala; Rey, Ana; Manmana, Salvatore

2012-06-01

We present results of the quantum dynamics of solitons in XXZ spin-1/2 systems which in general can be derived from a system of spinless fermions or hard-core bosons (HCB) with nearest neighbor interaction on a lattice. A mean-field treatment using spin-coherent states revealed analytic solutions of both bright and dark solitons [1]. We take these solutions and apply a full quantum evolution using the adaptive time-dependent density matrix renormalization group method (adaptive t-DMRG), which takes into account the effect of strong correlations. We use local spin observables, correlations functions, and entanglement entropies as measures for the stability of these soliton solutions over the simulation times. [4pt] [1] R. Balakrishnan, I.I. Satija, and C.W. Clark, Phys. Rev. Lett. 103, 230403 (2009).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou Huanqiang; School of Physical Sciences, University of Queensland, Brisbane, Queensland 4072; Barthel, Thomas

We investigate boundary critical phenomena from a quantum-information perspective. Bipartite entanglement in the ground state of one-dimensional quantum systems is quantified using the Renyi entropy S{sub {alpha}}, which includes the von Neumann entropy ({alpha}{yields}1) and the single-copy entanglement ({alpha}{yields}{infinity}) as special cases. We identify the contribution of the boundaries to the Renyi entropy, and show that there is an entanglement loss along boundary renormalization group (RG) flows. This property, which is intimately related to the Affleck-Ludwig g theorem, is a consequence of majorization relations between the spectra of the reduced density matrix along the boundary RG flows. We also pointmore » out that the bulk contribution to the single-copy entanglement is half of that to the von Neumann entropy, whereas the boundary contribution is the same.« less

One-dimensional Kondo lattice model at quarter filling

NASA Astrophysics Data System (ADS)

Xavier, J. C.; Miranda, E.

2008-10-01

We revisit the problem of the quarter-filled one-dimensional Kondo lattice model, for which the existence of a dimerized phase and a nonzero charge gap had been reported by Xavier [Phys. Rev. Lett. 90, 247204 (2003)]. Recently, some objections were raised claiming that the system is neither dimerized nor has a charge gap. In the interest of clarifying this important issue, we show that these objections are based on results obtained under conditions in which the dimer order is artificially suppressed. We use the incontrovertible dimerized phase of the Majumdar-Ghosh point of the J1-J2 Heisenberg model as a paradigm with which to illustrate this artificial suppression. Finally, by means of extremely accurate density-matrix renormalization-group calculations, we show that the charge gap is indeed nonzero in the dimerized phase.

The half-filled Landau level: The case for Dirac composite fermions

NASA Astrophysics Data System (ADS)

Geraedts, Scott D.; Zaletel, Michael P.; Mong, Roger S. K.; Metlitski, Max A.; Vishwanath, Ashvin; Motrunich, Olexei I.

2016-04-01

In a two-dimensional electron gas under a strong magnetic field, correlations generate emergent excitations distinct from electrons. It has been predicted that “composite fermions”—bound states of an electron with two magnetic flux quanta—can experience zero net magnetic field and form a Fermi sea. Using infinite-cylinder density matrix renormalization group numerical simulations, we verify the existence of this exotic Fermi sea, but find that the phase exhibits particle-hole symmetry. This is self-consistent only if composite fermions are massless Dirac particles, similar to the surface of a topological insulator. Exploiting this analogy, we observe the suppression of 2kF backscattering, a characteristic of Dirac particles. Thus, the phenomenology of Dirac fermions is also relevant to two-dimensional electron gases in the quantum Hall regime.

Magnetization curves of di-, tri- and tetramerized mixed spin-1 and spin-2 Heisenberg chains

NASA Astrophysics Data System (ADS)

Karľová, Katarína; Strečka, Jozef

2018-05-01

Magnetization curves of ferrimagnetic mixed spin-1 and spin-2 Heisenberg chains are calculated with the help of density-matrix renormalization group method and quantum Monte Carlo simulations by considering a spin dimerization (1,2), trimerization (1,1,2) and tetramerization (1,1,1,2). The investigated mixed-spin Heisenberg chains can be alternatively viewed as a pure spin-1 Heisenberg chain, which contains at a regular lattice positions spin-2 particles. Unlike the antiferromagnetic spin-1 Heisenberg chain solely displaying a zero magnetization plateau due to the Haldane phase, the ferrimagnetic mixed spin-(1,2), spin-(1,1,2) and spin-(1,1,1,2) Heisenberg chains exhibit more striking magnetization curves involving at least two intermediate magnetization plateaux and quantum spin-liquid states.

Effect of electron-phonon coupling on energy and density of states renormalizations of dynamically screened graphene

NASA Astrophysics Data System (ADS)

Leblanc, J. P. F.; Carbotte, J. P.; Nicol, E. J.

2012-02-01

Motivated by recent tunneling and angle-resolved photoemission (ARPES) work [1,2], we explore the combined effect of electron-electron and electron-phonon couplings on the renormalized energy dispersion, the spectral function, and the density of states of doped graphene. We find that the plasmarons seen in ARPES are also observable in the density of states and appear as structures with quadratic dependence on energy about the minima. Further, we illustrate how knowledge of the slopes of both the density of states and the renormalized dispersion near the Fermi level can allow for the separation of momentum and frequency dependent renormalizations to the Fermi velocity. This analysis should allow for the isolation of the renormalization due to the electron-phonon interaction from that of the electron-electron interaction. [4pt] [1] Brar et al. Phys. Rev. Lett. 104, 036805 (2010) [2] Bostwick et al. Science 328, p.999 (2010)

The large-N Yang-Mills S matrix is ultraviolet finite, but the large-N QCD S matrix is only renormalizable

NASA Astrophysics Data System (ADS)

Bochicchio, Marco

2017-03-01

Yang-Mills (YM) theory and QCD are known to be renormalizable, but not ultraviolet (UV) finite, order by order, in perturbation theory. It is a fundamental question whether YM theory or QCD is UV finite, or only renormalizable, order by order, in the large-N 't Hooft or Veneziano expansions. We demonstrate that the renormalization group (RG) and asymptotic freedom imply that in 't Hooft large-N expansion the S matrix in YM theory is UV finite, while in both 't Hooft and Veneziano large-N expansions, the S matrix in confining massless QCD is renormalizable but not UV finite. By the same argument, the large-N N =1 supersymmetry (SUSY) YM S matrix is UV finite as well. Besides, we demonstrate that, in both 't Hooft and Veneziano large-N expansions, the correlators of local gauge-invariant operators, as opposed to the S matrix, are renormalizable but, in general, not UV finite, either in YM theory and N =1 SUSY YM theory or a fortiori in massless QCD. Moreover, we compute explicitly the counterterms that arise from renormalizing the 't Hooft and Veneziano expansions by deriving in confining massless QCD-like theories a low-energy theorem of the Novikov-Shifman-Vainshtein-Zakharov type that relates the log derivative with respect to the gauge coupling of a k -point correlator, or the log derivative with respect to the RG-invariant scale, to a (k +1 )-point correlator with the insertion of Tr F2 at zero momentum. Finally, we argue that similar results hold in the large-N limit of a vast class of confining massive QCD-like theories, provided a renormalization scheme exists—as, for example, MS ¯ —in which the beta function is not dependent on the masses. Specifically, in both 't Hooft and Veneziano large-N expansions, the S matrix in confining massive QCD and massive N =1 SUSY QCD is renormalizable but not UV finite.

Glueball spectra from a matrix model of pure Yang-Mills theory

NASA Astrophysics Data System (ADS)

Acharyya, Nirmalendu; Balachandran, A. P.; Pandey, Mahul; Sanyal, Sambuddha; Vaidya, Sachindeo

2018-05-01

We present variational estimates for the low-lying energies of a simple matrix model that approximates SU(3) Yang-Mills theory on a three-sphere of radius R. By fixing the ground state energy, we obtain the (integrated) renormalization group (RG) equation for the Yang-Mills coupling g as a function of R. This RG equation allows to estimate the mass of other glueball states, which we find to be in excellent agreement with lattice simulations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herbrych, Jacek W.; Feiguin, Adrian E.; Dagotto, Elbio R.

Here, we present a time-dependent density-matrix renormalization group investigation of the quantum distillation process within the Fermi-Hubbard model on a quasi-one-dimensional ladder geometry. The term distillation refers to the dynamical, spatial separation of singlons and doublons in the sudden expansion of interacting particles in an optical lattice, i.e., the release of a cloud of atoms from a trapping potential. Remarkably, quantum distillation can lead to a contraction of the doublon cloud, resulting in an increased density of the doublons in the core region compared to the initial state. As a main result, we show that this phenomenon is not limitedmore » to chains that were previously studied. Interestingly, there are additional dynamical processes on the two-leg ladder such as density oscillations and self-trapping of defects that lead to a less efficient distillation process. An investigation of the time evolution starting from product states provides an explanation for this behavior. Initial product states are also considered since in optical lattice experiments, such states are often used as the initial setup. We propose configurations that lead to a fast and efficient quantum distillation.« less

Multiscale Monte Carlo equilibration: Pure Yang-Mills theory

DOE PAGES

Endres, Michael G.; Brower, Richard C.; Orginos, Kostas; ...

2015-12-29

In this study, we present a multiscale thermalization algorithm for lattice gauge theory, which enables efficient parallel generation of uncorrelated gauge field configurations. The algorithm combines standard Monte Carlo techniques with ideas drawn from real space renormalization group and multigrid methods. We demonstrate the viability of the algorithm for pure Yang-Mills gauge theory for both heat bath and hybrid Monte Carlo evolution, and show that it ameliorates the problem of topological freezing up to controllable lattice spacing artifacts.

The Renormalization-Group Method in the Problem on Calculation of the Spectral Energy Density of Fluid Turbulence

NASA Astrophysics Data System (ADS)

Teodorovich, E. V.

2018-03-01

In order to find the shape of energy spectrum within the framework of the model of stationary homogeneous isotropic turbulence, the renormalization-group equations, which reflect the Markovian nature of the mechanism of energy transfer along the wavenumber spectrum, are used in addition to the dimensional considerations and the energy balance equation. For the spectrum, the formula depends on three parameters, namely, the wavenumber, which determines the upper boundary of the range of the turbulent energy production, the spectral flux through this boundary, and the fluid kinematic viscosity.

Holon Wigner Crystal in a Lightly Doped Kagome Quantum Spin Liquid

DOE PAGES

Jiang, Hong -Chen; Devereaux, T.; Kivelson, S. A.

2017-08-07

We address the problem of a lightly doped spin liquid through a large-scale density-matrix renormalization group study of the t–J model on a kagome lattice with a small but nonzero concentration δ of doped holes. It is now widely accepted that the undoped (δ = 0) spin-1/2 Heisenberg antiferromagnet has a spin-liquid ground state. Theoretical arguments have been presented that light doping of such a spin liquid could give rise to a high temperature superconductor or an exotic topological Fermi liquid metal. Instead, we infer that the doped holes form an insulating charge-density wave state with one doped hole permore » unit cell, i.e., a Wigner crystal. Spin correlations remain short ranged, as in the spin-liquid parent state, from which we infer that the state is a crystal of spinless holons, rather than of holes. In conclusion, our results may be relevant to kagome lattice herbertsmithite upon doping.« less

Robust MST-Based Clustering Algorithm.

PubMed

Liu, Qidong; Zhang, Ruisheng; Zhao, Zhili; Wang, Zhenghai; Jiao, Mengyao; Wang, Guangjing

2018-06-01

Minimax similarity stresses the connectedness of points via mediating elements rather than favoring high mutual similarity. The grouping principle yields superior clustering results when mining arbitrarily-shaped clusters in data. However, it is not robust against noises and outliers in the data. There are two main problems with the grouping principle: first, a single object that is far away from all other objects defines a separate cluster, and second, two connected clusters would be regarded as two parts of one cluster. In order to solve such problems, we propose robust minimum spanning tree (MST)-based clustering algorithm in this letter. First, we separate the connected objects by applying a density-based coarsening phase, resulting in a low-rank matrix in which the element denotes the supernode by combining a set of nodes. Then a greedy method is presented to partition those supernodes through working on the low-rank matrix. Instead of removing the longest edges from MST, our algorithm groups the data set based on the minimax similarity. Finally, the assignment of all data points can be achieved through their corresponding supernodes. Experimental results on many synthetic and real-world data sets show that our algorithm consistently outperforms compared clustering algorithms.

Fickian dispersion is anomalous

DOE PAGES

Cushman, John H.; O’Malley, Dan

2015-06-22

The thesis put forward here is that the occurrence of Fickian dispersion in geophysical settings is a rare event and consequently should be labeled as anomalous. What people classically call anomalous is really the norm. In a Lagrangian setting, a process with mean square displacement which is proportional to time is generally labeled as Fickian dispersion. With a number of counter examples we show why this definition is fraught with difficulty. In a related discussion, we show an infinite second moment does not necessarily imply the process is super dispersive. By employing a rigorous mathematical definition of Fickian dispersion wemore » illustrate why it is so hard to find a Fickian process. We go on to employ a number of renormalization group approaches to classify non-Fickian dispersive behavior. Scaling laws for the probability density function for a dispersive process, the distribution for the first passage times, the mean first passage time, and the finite-size Lyapunov exponent are presented for fixed points of both deterministic and stochastic renormalization group operators. The fixed points of the renormalization group operators are p-self-similar processes. A generalized renormalization group operator is introduced whose fixed points form a set of generalized self-similar processes. Finally, power-law clocks are introduced to examine multi-scaling behavior. Several examples of these ideas are presented and discussed.« less

Entanglement convertibility by sweeping through the quantum phases of the alternating bonds XXZ chain

PubMed Central

Tzeng, Yu-Chin; Dai, Li; Chung, Ming-Chiang; Amico, Luigi; Kwek, Leong-Chuan

2016-01-01

We study the entanglement structure and the topological edge states of the ground state of the spin-1/2 XXZ model with bond alternation. We employ parity-density matrix renormalization group with periodic boundary conditions. The finite-size scaling of Rényi entropies S2 and S∞ are used to construct the phase diagram of the system. The phase diagram displays three possible phases: Haldane type (an example of symmetry protected topological ordered phases), Classical Dimer and Néel phases, the latter bounded by two continuous quantum phase transitions. The entanglement and non-locality in the ground state are studied and quantified by the entanglement convertibility. We found that, at small spatial scales, the ground state is not convertible within the topological Haldane dimer phase. The phenomenology we observe can be described in terms of correlations between edge states. We found that the entanglement spectrum also exhibits a distinctive response in the topological phase: the effective rank of the reduced density matrix displays a specifically large “susceptibility” in the topological phase. These findings support the idea that although the topological order in the ground state cannot be detected by local inspection, the ground state response at local scale can tell the topological phases apart from the non-topological phases. PMID:27216970

Entanglement convertibility by sweeping through the quantum phases of the alternating bonds XXZ chain.

PubMed

Tzeng, Yu-Chin; Dai, Li; Chung, Ming-Chiang; Amico, Luigi; Kwek, Leong-Chuan

2016-05-24

We study the entanglement structure and the topological edge states of the ground state of the spin-1/2 XXZ model with bond alternation. We employ parity-density matrix renormalization group with periodic boundary conditions. The finite-size scaling of Rényi entropies S2 and S∞ are used to construct the phase diagram of the system. The phase diagram displays three possible phases: Haldane type (an example of symmetry protected topological ordered phases), Classical Dimer and Néel phases, the latter bounded by two continuous quantum phase transitions. The entanglement and non-locality in the ground state are studied and quantified by the entanglement convertibility. We found that, at small spatial scales, the ground state is not convertible within the topological Haldane dimer phase. The phenomenology we observe can be described in terms of correlations between edge states. We found that the entanglement spectrum also exhibits a distinctive response in the topological phase: the effective rank of the reduced density matrix displays a specifically large "susceptibility" in the topological phase. These findings support the idea that although the topological order in the ground state cannot be detected by local inspection, the ground state response at local scale can tell the topological phases apart from the non-topological phases.

Density-matrix-based algorithm for solving eigenvalue problems

NASA Astrophysics Data System (ADS)

Polizzi, Eric

2009-03-01

A fast and stable numerical algorithm for solving the symmetric eigenvalue problem is presented. The technique deviates fundamentally from the traditional Krylov subspace iteration based techniques (Arnoldi and Lanczos algorithms) or other Davidson-Jacobi techniques and takes its inspiration from the contour integration and density-matrix representation in quantum mechanics. It will be shown that this algorithm—named FEAST—exhibits high efficiency, robustness, accuracy, and scalability on parallel architectures. Examples from electronic structure calculations of carbon nanotubes are presented, and numerical performances and capabilities are discussed.

Effect of Interaction on the Majorana Zero Modes in the Kitaev Chain at Half Filling

NASA Astrophysics Data System (ADS)

Li, Zhidan; Han, Qiang

2018-04-01

The one dimension interacting Kitaev chain at half filling is studied. The symmetry of the Hamiltonian is examined by dual transformations and various physical quantities as functions of the fermion-fermion interaction $U$ are calculated systematically using the density matrix renormalization group method. A special value of interaction $U_p$ is revealed in the topological region of the phase diagram. We show that at $U_p$ the ground states are strictly two-fold degenerate even though the chain length is finite and the zero-energy peak due to the Majorana zero modes is maximally enhanced and exactly localized at the end sites. $U_p$ may be attractive or repulsive depending on other system parameters. We also give a qualitative understanding of the effect of interaction under the self-consistent mean field framework.

Spin Andreev-like Reflection in Metal-Mott Insulator Heterostructures

DOE PAGES

Al-Hassanieh, K. A.; Rincón, Julián; Alvarez, G.; ...

2015-02-09

Here we used the time-dependent density-matrix renormalization group (tDMRG) to study the time evolution of electron wave packets in one-dimensional (1D) metal-superconductor heterostructures. The results show Andreev reflection at the interface, as expected. By combining these results with the well-known single- spin-species electron-hole transformation in the Hubbard model, we predict an analogous spin Andreev reflection in metal-Mott insulator heterostructures. This effect is numerically confirmed using 1D tDMRG, but it is expected to also be present in higher dimensions, as well as in more general Hamiltonians. We present an intuitive picture of the spin reflection, analogous to that of Andreev reflectionmore » at metal- superconductor interfaces. This allows us to discuss a novel antiferromagnetic proximity effect. Possible experimental realizations are discussed.« less

Bethe-Boltzmann hydrodynamics and spin transport in the XXZ chain

NASA Astrophysics Data System (ADS)

Bulchandani, Vir B.; Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2018-01-01

Quantum integrable systems, such as the interacting Bose gas in one dimension and the XXZ quantum spin chain, have an extensive number of local conserved quantities that endow them with exotic thermalization and transport properties. We discuss recently introduced hydrodynamic approaches for such integrable systems from the viewpoint of kinetic theory and extend the previous works by proposing a numerical scheme to solve the hydrodynamic equations for finite times and arbitrary locally equilibrated initial conditions. We then discuss how such methods can be applied to describe nonequilibrium steady states involving ballistic heat and spin currents. In particular, we show that the spin Drude weight in the XXZ chain, previously accessible only by rigorous techniques of limited scope or controversial thermodynamic Bethe ansatz arguments, may be evaluated from hydrodynamics in very good agreement with density-matrix renormalization group calculations.

Phase structure of NJL model with weak renormalization group

NASA Astrophysics Data System (ADS)

Aoki, Ken-Ichi; Kumamoto, Shin-Ichiro; Yamada, Masatoshi

2018-06-01

We analyze the chiral phase structure of the Nambu-Jona-Lasinio model at finite temperature and density by using the functional renormalization group (FRG). The renormalization group (RG) equation for the fermionic effective potential V (σ ; t) is given as a partial differential equation, where σ : = ψ bar ψ and t is a dimensionless RG scale. When the dynamical chiral symmetry breaking (DχSB) occurs at a certain scale tc, V (σ ; t) has singularities originated from the phase transitions, and then one cannot follow RG flows after tc. In this study, we introduce the weak solution method to the RG equation in order to follow the RG flows after the DχSB and to evaluate the dynamical mass and the chiral condensate in low energy scales. It is shown that the weak solution of the RG equation correctly captures vacuum structures and critical phenomena within the pure fermionic system. We show the chiral phase diagram on temperature, chemical potential and the four-Fermi coupling constant.

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2.

PubMed

Boguslawski, Katharina; Réal, Florent; Tecmer, Paweł; Duperrouzel, Corinne; Gomes, André Severo Pereira; Legeza, Örs; Ayers, Paul W; Vallet, Valérie

2017-02-08

Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising from partially occupied 5f and 6d shells. Conventional multi-reference methods can treat active spaces that are often at the upper limit of what is required for a proper treatment of species with complex electronic structures, leaving no room for verifying their suitability. In this work we address the issue of properly defining the active spaces in such calculations, and introduce a protocol to determine optimal active spaces based on the use of the Density Matrix Renormalization Group algorithm and concepts of quantum information theory. We apply the protocol to elucidate the electronic structure and bonding mechanism of volatile plutonium oxides (PuO 3 and PuO 2 (OH) 2 ), species associated with nuclear safety issues for which little is known about the electronic structure and energetics. We show how, within a scalar relativistic framework, orbital-pair correlations can be used to guide the definition of optimal active spaces which provide an accurate description of static/non-dynamic electron correlation, as well as to analyse the chemical bonding beyond a simple orbital model. From this bonding analysis we are able to show that the addition of oxo- or hydroxo-groups to the plutonium dioxide species considerably changes the π-bonding mechanism with respect to the bare triatomics, resulting in bent structures with a considerable multi-reference character.

Restoration of dimensional reduction in the random-field Ising model at five dimensions

NASA Astrophysics Data System (ADS)

Fytas, Nikolaos G.; Martín-Mayor, Víctor; Picco, Marco; Sourlas, Nicolas

2017-04-01

The random-field Ising model is one of the few disordered systems where the perturbative renormalization group can be carried out to all orders of perturbation theory. This analysis predicts dimensional reduction, i.e., that the critical properties of the random-field Ising model in D dimensions are identical to those of the pure Ising ferromagnet in D -2 dimensions. It is well known that dimensional reduction is not true in three dimensions, thus invalidating the perturbative renormalization group prediction. Here, we report high-precision numerical simulations of the 5D random-field Ising model at zero temperature. We illustrate universality by comparing different probability distributions for the random fields. We compute all the relevant critical exponents (including the critical slowing down exponent for the ground-state finding algorithm), as well as several other renormalization-group invariants. The estimated values of the critical exponents of the 5D random-field Ising model are statistically compatible to those of the pure 3D Ising ferromagnet. These results support the restoration of dimensional reduction at D =5 . We thus conclude that the failure of the perturbative renormalization group is a low-dimensional phenomenon. We close our contribution by comparing universal quantities for the random-field problem at dimensions 3 ≤D <6 to their values in the pure Ising model at D -2 dimensions, and we provide a clear verification of the Rushbrooke equality at all studied dimensions.

Restoration of dimensional reduction in the random-field Ising model at five dimensions.

PubMed

Fytas, Nikolaos G; Martín-Mayor, Víctor; Picco, Marco; Sourlas, Nicolas

2017-04-01

The random-field Ising model is one of the few disordered systems where the perturbative renormalization group can be carried out to all orders of perturbation theory. This analysis predicts dimensional reduction, i.e., that the critical properties of the random-field Ising model in D dimensions are identical to those of the pure Ising ferromagnet in D-2 dimensions. It is well known that dimensional reduction is not true in three dimensions, thus invalidating the perturbative renormalization group prediction. Here, we report high-precision numerical simulations of the 5D random-field Ising model at zero temperature. We illustrate universality by comparing different probability distributions for the random fields. We compute all the relevant critical exponents (including the critical slowing down exponent for the ground-state finding algorithm), as well as several other renormalization-group invariants. The estimated values of the critical exponents of the 5D random-field Ising model are statistically compatible to those of the pure 3D Ising ferromagnet. These results support the restoration of dimensional reduction at D=5. We thus conclude that the failure of the perturbative renormalization group is a low-dimensional phenomenon. We close our contribution by comparing universal quantities for the random-field problem at dimensions 3≤D<6 to their values in the pure Ising model at D-2 dimensions, and we provide a clear verification of the Rushbrooke equality at all studied dimensions.

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

DOE PAGES

Zhao, Xin; Liu, Jun; Yao, Yong-Xin; ...

2018-01-23

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the ground-state total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solidmore » systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of three-dimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and Hartree-Fock calculations.« less

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Xin; Liu, Jun; Yao, Yong-Xin

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the ground-state total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solidmore » systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of three-dimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and Hartree-Fock calculations.« less

Quantum multicriticality in disordered Weyl semimetals

NASA Astrophysics Data System (ADS)

Luo, Xunlong; Xu, Baolong; Ohtsuki, Tomi; Shindou, Ryuichi

2018-01-01

In electronic band structure of solid-state material, two band-touching points with linear dispersion appear in pairs in the momentum space. When they annihilate each other, the system undergoes a quantum phase transition from a three-dimensional (3D) Weyl semimetal (WSM) phase to a band insulator phase such as a Chern band insulator (CI) phase. The phase transition is described by a new critical theory with a "magnetic dipole"-like object in the momentum space. In this paper, we reveal that the critical theory hosts a novel disorder-driven quantum multicritical point, which is encompassed by three quantum phases: a renormalized WSM phase, a CI phase, and a diffusive metal (DM) phase. Based on the renormalization group argument, we first clarify scaling properties around the band-touching points at the quantum multicritical point as well as all phase boundaries among these three phases. Based on numerical calculations of localization length, density of states, and critical conductance distribution, we next prove that a localization-delocalization transition between the CI phase with a finite zero-energy density of states (zDOS) and DM phase belongs to an ordinary 3D unitary class. Meanwhile, a localization-delocalization transition between the Chern insulator phase with zero zDOS and a renormalized WSM phase turns out to be a direct phase transition whose critical exponent ν =0.80 ±0.01 . We interpret these numerical results by a renormalization group analysis on the critical theory.

Renormalization of Supersymmetric QCD on the Lattice

NASA Astrophysics Data System (ADS)

Costa, Marios; Panagopoulos, Haralambos

2018-03-01

We perform a pilot study of the perturbative renormalization of a Supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider Supersymmetric N=1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves theWilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naive discretization. The gauge group that we consider is SU(Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α, are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (ZΨ), gluon (Zu), gluino (Zλ), squark (ZA±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Anomalous dimension in a two-species reaction-diffusion system

NASA Astrophysics Data System (ADS)

Vollmayr-Lee, Benjamin; Hanson, Jack; McIsaac, R. Scott; Hellerick, Joshua D.

2018-01-01

We study a two-species reaction-diffusion system with the reactions A+A\\to (0, A) and A+B\\to A , with general diffusion constants D A and D B . Previous studies showed that for dimensions d≤slant 2 the B particle density decays with a nontrivial, universal exponent that includes an anomalous dimension resulting from field renormalization. We demonstrate via renormalization group methods that the scaled B particle correlation function has a distinct anomalous dimension resulting in the asymptotic scaling \\tilde CBB(r, t) ˜ tφf(r/\\sqrt{t}) , where the exponent ϕ results from the renormalization of the square of the field associated with the B particles. We compute this exponent to first order in \

Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

PubMed

Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N

2015-10-13

We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born-Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules.

Multistage electronic nematic transitions in cuprate superconductors: A functional-renormalization-group analysis

NASA Astrophysics Data System (ADS)

Tsuchiizu, Masahisa; Kawaguchi, Kouki; Yamakawa, Youichi; Kontani, Hiroshi

2018-04-01

Recently, complex rotational symmetry-breaking phenomena have been discovered experimentally in cuprate superconductors. To find the realized order parameters, we study various unconventional charge susceptibilities in an unbiased way by applying the functional-renormalization-group method to the d -p Hubbard model. Without assuming the wave vector of the order parameter, we reveal that the most dominant instability is the uniform (q =0 ) charge modulation on the px and py orbitals, which possesses d symmetry. This uniform nematic order triggers another nematic p -orbital density wave along the axial (Cu-Cu) direction at Qa≈(π /2 ,0 ) . It is predicted that uniform nematic order is driven by the spin fluctuations in the pseudogap region, and another nematic density-wave order at q =Qa is triggered by the uniform order. The predicted multistage nematic transitions are caused by Aslamazov-Larkin-type fluctuation-exchange processes.

Prediction of global vapor-liquid equilibria for mixtures containing polar and associating components with improved renormalization group theory.

PubMed

Mi, Jianguo; Tang, Yiping; Zhong, Chongli; Li, Yi-Gui

2005-11-03

Our recently improved renormalization group (RG) theory is further reformulated within the context of density functional theory. To improve the theory for polar and associating fluids, an explicit and complete expression of the theory is derived in which the density fluctuation is expanded up to the third-order term instead of the original second-order term. A new predictive equation of state based on the first-order mean spherical approximation statistical associating fluid theory (FMSA-SAFT) and the newly improved RG theory is proposed for systems containing polar and associating fluids. The calculated results for both pure fluids and mixtures are in good agreement with experimental data both inside and outside the critical region. This work demonstrates that the RG theory incorporated with the solution of FMSA is a promising route for accurately describing the global phase behavior of complex fluids and mixtures.

Cosmological constant problem and renormalized vacuum energy density in curved background

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kohri, Kazunori; Matsui, Hiroki, E-mail: kohri@post.kek.jp, E-mail: matshiro@post.kek.jp

The current vacuum energy density observed as dark energy ρ{sub dark}≅ 2.5×10{sup −47} GeV{sup 4} is unacceptably small compared with any other scales. Therefore, we encounter serious fine-tuning problem and theoretical difficulty to derive the dark energy. However, the theoretically attractive scenario has been proposed and discussed in literature: in terms of the renormalization-group (RG) running of the cosmological constant, the vacuum energy density can be expressed as ρ{sub vacuum}≅ m {sup 2} H {sup 2} where m is the mass of the scalar field and rather dynamical in curved spacetime. However, there has been no rigorous proof to derivemore » this expression and there are some criticisms about the physical interpretation of the RG running cosmological constant. In the present paper, we revisit the RG running effects of the cosmological constant and investigate the renormalized vacuum energy density in curved spacetime. We demonstrate that the vacuum energy density described by ρ{sub vacuum}≅ m {sup 2} H {sup 2} appears as quantum effects of the curved background rather than the running effects of cosmological constant. Comparing to cosmological observational data, we obtain an upper bound on the mass of the scalar fields to be smaller than the Planck mass, m ∼< M {sub Pl}.« less

Structure of p-shell nuclei using three-nucleon interactions evolved with the similarity renormalization group

DOE PAGES

Jurgenson, E. D.; Maris, P.; Furnstahl, R. J.; ...

2013-05-13

The similarity renormalization group (SRG) is used to soften interactions for ab initio nuclear structure calculations by decoupling low- and high-energy Hamiltonian matrix elements. The substantial contribution of both initial and SRG-induced three-nucleon forces requires their consistent evolution in a three-particle basis space before applying them to larger nuclei. While, in principle, the evolved Hamiltonians are unitarily equivalent, in practice the need for basis truncation introduces deviations, which must be monitored. Here we present benchmark no-core full configuration calculations with SRG-evolved interactions in p-shell nuclei over a wide range of softening. As a result, these calculations are used to assessmore » convergence properties, extrapolation techniques, and the dependence of energies, including four-body contributions, on the SRG resolution scale.« less

Multiloop functional renormalization group for general models

NASA Astrophysics Data System (ADS)

Kugler, Fabian B.; von Delft, Jan

2018-02-01

We present multiloop flow equations in the functional renormalization group (fRG) framework for the four-point vertex and self-energy, formulated for a general fermionic many-body problem. This generalizes the previously introduced vertex flow [F. B. Kugler and J. von Delft, Phys. Rev. Lett. 120, 057403 (2018), 10.1103/PhysRevLett.120.057403] and provides the necessary corrections to the self-energy flow in order to complete the derivative of all diagrams involved in the truncated fRG flow. Due to its iterative one-loop structure, the multiloop flow is well suited for numerical algorithms, enabling improvement of many fRG computations. We demonstrate its equivalence to a solution of the (first-order) parquet equations in conjunction with the Schwinger-Dyson equation for the self-energy.

Local renormalization group functions from quantum renormalization group and holographic bulk locality

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakayama, Yu

Here, the bulk locality in the constructive holographic renormalization group requires miraculous cancellations among various local renormalization group functions. The cancellation is not only from the properties of the spectrum but from more detailed aspects of operator product expansions in relation to conformal anomaly. It is remarkable that one-loop computation of the universal local renormalization group functions in the weakly coupled limit of the N = 4 super Yang-Mills theory fulfils the necessary condition for the cancellation in the strongly coupled limit in its SL(2, Z) duality invariant form. From the consistency between the quantum renormalization group and the holographicmore » renormalization group, we determine some unexplored local renormalization group functions (e.g. diffusive term in the beta function for the gauge coupling constant) in the strongly coupled limit of the planar N = 4 super Yang-Mills theory.« less

Renormalization Group (RG) in Turbulence: Historical and Comparative Perspective

NASA Technical Reports Server (NTRS)

Zhou, Ye; McComb, W. David; Vahala, George

1997-01-01

The term renormalization and renormalization group are explained by reference to various physical systems. The extension of renormalization group to turbulence is then discussed; first as a comprehensive review and second concentrating on the technical details of a few selected approaches. We conclude with a discussion of the relevance and application of renormalization group to turbulence modelling.

Functional renormalization group and variational Monte Carlo studies of the electronic instabilities in graphene near (1)/(4) doping

NASA Astrophysics Data System (ADS)

Wang, Wan-Sheng; Xiang, Yuan-Yuan; Wang, Qiang-Hua; Wang, Fa; Yang, Fan; Lee, Dung-Hai

2012-01-01

We study the electronic instabilities of near 1/4 electron doped graphene using the singular-mode functional renormalization group, with a self-adaptive k mesh to improve the treatment of the van Hove singularities, and variational Monte Carlo method. At 1/4 doping the system is a chiral spin-density wave state exhibiting the anomalous quantized Hall effect. When the doping deviates from 1/4, the dx2-y2+idxy Cooper pairing becomes the leading instability. Our results suggest that near 1/4 electron or hole doping (away from the neutral point) the graphene is either a Chern insulator or a topoligical superconductor.

Accuracy of topological entanglement entropy on finite cylinders.

PubMed

Jiang, Hong-Chen; Singh, Rajiv R P; Balents, Leon

2013-09-06

Topological phases are unique states of matter which support nonlocal excitations which behave as particles with fractional statistics. A universal characterization of gapped topological phases is provided by the topological entanglement entropy (TEE). We study the finite size corrections to the TEE by focusing on systems with a Z2 topological ordered state using density-matrix renormalization group and perturbative series expansions. We find that extrapolations of the TEE based on the Renyi entropies with a Renyi index of n≥2 suffer from much larger finite size corrections than do extrapolations based on the von Neumann entropy. In particular, when the circumference of the cylinder is about ten times the correlation length, the TEE obtained using von Neumann entropy has an error of order 10(-3), while for Renyi entropies it can even exceed 40%. We discuss the relevance of these findings to previous and future searches for topological ordered phases, including quantum spin liquids.

Entanglement entropy and fidelity susceptibility in the one-dimensional spin-1 XXZ chains with alternating single-site anisotropy.

PubMed

Ren, Jie; Liu, Guang-Hua; You, Wen-Long

2015-03-18

We study the fidelity susceptibility in an antiferromagnetic spin-1 XXZ chain numerically. By using the density-matrix renormalization group method, the effects of the alternating single-site anisotropy D on fidelity susceptibility are investigated. Its relation with the quantum phase transition is analyzed. It is found that the quantum phase transition from the Haldane spin liquid to periodic Néel spin solid can be well characterized by the fidelity. Finite size scaling of fidelity susceptibility shows a power-law divergence at criticality, which indicates the quantum phase transition is of second order. The results are confirmed by the second derivative of the ground-state energy. We also study the relationship between the entanglement entropy, the Schmidt gap and quantum phase transitions. Conclusions drawn from these quantum information observables agree well with each other.

Stripe order from the perspective of the Hubbard model

DOE PAGES

Huang, Edwin W.; Mendl, Christian B.; Jiang, Hong-Chen; ...

2018-04-20

A microscopic understanding of the strongly correlated physics of the cuprates must account for the translational and rotational symmetry breaking that is present across all cuprate families, commonly in the form of stripes. Here we investigate emergence of stripes in the Hubbard model, a minimal model believed to be relevant to the cuprate superconductors, using determinant quantum Monte Carlo (DQMC) simulations at finite temperatures and density matrix renormalization group (DMRG) ground state calculations. By varying temperature, doping, and model parameters, we characterize the extent of stripes throughout the phase diagram of the Hubbard model. Our results show that including themore » often neglected next-nearest-neighbor hopping leads to the absence of spin incommensurability upon electron-doping and nearly half-filled stripes upon hole-doping. The similarities of these findings to experimental results on both electron and hole-doped cuprate families support a unified description across a large portion of the cuprate phase diagram.« less

Magnetoelectric effects in the spin-1/2 XXZ model with Dzyaloshinskii-Moriya interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thakur, Pradeep; Durganandini, P., E-mail: pdn@physics.unipune.ac.in

2015-06-24

We study the 1D spin-1/2 XXZ chain in the presence of the Dzyaloshinskii-Moriya (D-M) interaction and with longitudinal and transverse magnetic fields. We assume the spin-current mechanism of Katsura-Nagaosa-Balatsky at play and interpret the D-M interaction as a coupling between the local electric polarization and an external electric field. We study the interplay of electric and magnetic order in the ground state using the numerical density matrix renormalization group(DMRG) method. Specifically, we investigate the dependences of the magnetization and electric polarization on the external electric and magnetic fields. We find that for transverse magnetic fields, there are two different regimesmore » of polarization while for longitudinal magnetic fields, there are three different regimes of polarization. The different regimes can be tuned by the external magnetic fields.« less

Pairing versus phase coherence of doped holes in distinct quantum spin backgrounds

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Sheng, D. N.; Weng, Zheng-Yu

2018-03-01

We examine the pairing structure of holes injected into two distinct spin backgrounds: a short-range antiferromagnetic phase versus a symmetry protected topological phase. Based on density matrix renormalization group (DMRG) simulation, we find that although there is a strong binding between two holes in both phases, phase fluctuations can significantly influence the pair-pair correlation depending on the spin-spin correlation in the background. Here the phase fluctuation is identified as an intrinsic string operator nonlocally controlled by the spins. We show that while the pairing amplitude is generally large, the coherent Cooper pairing can be substantially weakened by the phase fluctuation in the symmetry-protected topological phase, in contrast to the short-range antiferromagnetic phase. It provides an example of a non-BCS mechanism for pairing, in which the paring phase coherence is determined by the underlying spin state self-consistently, bearing an interesting resemblance to the pseudogap physics in the cuprate.

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

NASA Astrophysics Data System (ADS)

Rincón, Julián; Dagotto, Elbio; Feiguin, Adrian E.

2018-06-01

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized by Hund's coupling. These unconventional "Hund excitons" correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. The photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.

Studies on entanglement entropy for Hubbard model with hole-doping and external magnetic field [rapid communication

NASA Astrophysics Data System (ADS)

Yao, K. L.; Li, Y. C.; Sun, X. Z.; Liu, Q. M.; Qin, Y.; Fu, H. H.; Gao, G. Y.

2005-10-01

By using the density matrix renormalization group (DMRG) method for the one-dimensional (1D) Hubbard model, we have studied the von Neumann entropy of a quantum system, which describes the entanglement of the system block and the rest of the chain. It is found that there is a close relation between the entanglement entropy and properties of the system. The hole-doping can alter the charge charge and spin spin interactions, resulting in charge polarization along the chain. By comparing the results before and after the doping, we find that doping favors increase of the von Neumann entropy and thus also favors the exchange of information along the chain. Furthermore, we calculated the spin and entropy distribution in external magnetic filed. It is confirmed that both the charge charge and the spin spin interactions affect the exchange of information along the chain, making the entanglement entropy redistribute.

Emergence of chiral spin liquids via quantum melting of noncoplanar magnetic orders

DOE PAGES

Hickey, Ciarán; Cincio, Lukasz; Papić, Zlatko; ...

2017-09-11

Quantum spin liquids (QSLs) are highly entangled states of quantum magnets which lie beyond the Landau paradigm of classifying phases of matter via broken symmetries. A physical route to arriving at QSLs is via frustration-induced quantum melting of ordered states such as valence bond crystals or magnetic orders. Using extensive exact diagonalization (ED) and density-matrix renormalization group (DMRG)we show studies of concrete S U ( 2 ) invariant spin models on honeycomb, triangular, and square lattices, that chiral spin liquids (CSLs) emerge as descendants of triple- Q spin crystals with tetrahedral magnetic order and a large scalar spin chirality. Suchmore » ordered-to-CSL melting transitions may yield lattice realizations of effective Chern-Simons-Higgs field theories. We provides a distinct unifying perspective on the emergence of CSLs and suggests that materials with certain noncoplanar magnetic orders might provide a good starting point to search for CSLs.« less

Stripe order from the perspective of the Hubbard model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Edwin W.; Mendl, Christian B.; Jiang, Hong-Chen

A microscopic understanding of the strongly correlated physics of the cuprates must account for the translational and rotational symmetry breaking that is present across all cuprate families, commonly in the form of stripes. Here we investigate emergence of stripes in the Hubbard model, a minimal model believed to be relevant to the cuprate superconductors, using determinant quantum Monte Carlo (DQMC) simulations at finite temperatures and density matrix renormalization group (DMRG) ground state calculations. By varying temperature, doping, and model parameters, we characterize the extent of stripes throughout the phase diagram of the Hubbard model. Our results show that including themore » often neglected next-nearest-neighbor hopping leads to the absence of spin incommensurability upon electron-doping and nearly half-filled stripes upon hole-doping. The similarities of these findings to experimental results on both electron and hole-doped cuprate families support a unified description across a large portion of the cuprate phase diagram.« less

Thermodynamic properties of the S =1 /2 twisted triangular spin tube

NASA Astrophysics Data System (ADS)

Ito, Takuya; Iino, Chihiro; Shibata, Naokazu

2018-05-01

Thermodynamic properties of the twisted three-leg spin tube under magnetic field are studied by the finite-T density-matrix renormalization group method. The specific heat, spin, and chiral susceptibilities of the infinite system are calculated for both the original and its low-energy effective models. The obtained results show that the presence of the chirality is observed as a clear peak in the specific heat at low temperature and the contribution of the chirality dominates the low-temperature part of the specific heat as the exchange coupling along the spin tube decreases. The peak structures in the specific heat, spin, and chiral susceptibilities are strongly modified near the quantum phase transition where the critical behaviors of the spin and chirality correlations change. These results confirm that the chirality plays a major role in characteristic low-energy behaviors of the frustrated spin systems.

Variational Wavefunction for the Periodic Anderson Model with Onsite Correlation Factors

NASA Astrophysics Data System (ADS)

Kubo, Katsunori; Onishi, Hiroaki

2017-01-01

We propose a variational wavefunction containing parameters to tune the probabilities of all the possible onsite configurations for the periodic Anderson model. We call it the full onsite-correlation wavefunction (FOWF). This is a simple extension of the Gutzwiller wavefunction (GWF), in which one parameter is included to tune the double occupancy of the f electrons at the same site. We compare the energy of the GWF and the FOWF evaluated by the variational Monte Carlo method and that obtained with the density-matrix renormalization group method. We find that the energy is considerably improved in the FOWF. On the other hand, the physical quantities do not change significantly between these two wavefunctions as long as they describe the same phase, such as the paramagnetic phase. From these results, we not only demonstrate the improvement by the FOWF, but we also gain insights on the applicability and limitation of the GWF to the periodic Anderson model.

Bounding entanglement spreading after a local quench

NASA Astrophysics Data System (ADS)

Drumond, Raphael C.; Móller, Natália S.

2017-06-01

We consider the variation of von Neumann entropy of subsystem reduced states of general many-body lattice spin systems due to local quantum quenches. We obtain Lieb-Robinson-like bounds that are independent of the subsystem volume. The main assumptions are that the Hamiltonian satisfies a Lieb-Robinson bound and that the volume of spheres on the lattice grows at most exponentially with their radius. More specifically, the bound exponentially increases with time but exponentially decreases with the distance between the subsystem and the region where the quench takes place. The fact that the bound is independent of the subsystem volume leads to stronger constraints (than previously known) on the propagation of information throughout many-body systems. In particular, it shows that bipartite entanglement satisfies an effective "light cone," regardless of system size. Further implications to t density-matrix renormalization-group simulations of quantum spin chains and limitations to the propagation of information are discussed.

Approximating local observables on projected entangled pair states

NASA Astrophysics Data System (ADS)

Schwarz, M.; Buerschaper, O.; Eisert, J.

2017-06-01

Tensor network states are for good reasons believed to capture ground states of gapped local Hamiltonians arising in the condensed matter context, states which are in turn expected to satisfy an entanglement area law. However, the computational hardness of contracting projected entangled pair states in two- and higher-dimensional systems is often seen as a significant obstacle when devising higher-dimensional variants of the density-matrix renormalization group method. In this work, we show that for those projected entangled pair states that are expected to provide good approximations of such ground states of local Hamiltonians, one can compute local expectation values in quasipolynomial time. We therefore provide a complexity-theoretic justification of why state-of-the-art numerical tools work so well in practice. We finally turn to the computation of local expectation values on quantum computers, providing a meaningful application for a small-scale quantum computer.

Relaxation of photoexcitations in polaron-induced magnetic microstructures

NASA Astrophysics Data System (ADS)

Köhler, Thomas; Rajpurohit, Sangeeta; Schumann, Ole; Paeckel, Sebastian; Biebl, Fabian R. A.; Sotoudeh, Mohsen; Kramer, Stephan C.; Blöchl, Peter E.; Kehrein, Stefan; Manmana, Salvatore R.

2018-06-01

We investigate the evolution of a photoexcitation in correlated materials over a wide range of time scales. The system studied is a one-dimensional model of a manganite with correlated electron, spin, orbital, and lattice degrees of freedom, which we relate to the three-dimensional material Pr1 -xCaxMnO3 . The ground-state phases for the entire composition range are determined and rationalized by a coarse-grained polaron model. At half doping a pattern of antiferromagnetically coupled Zener polarons is realized. Using time-dependent density-matrix renormalization group (tDMRG), we treat the electronic quantum dynamics following the excitation. The emergence of quasiparticles is addressed, and the relaxation of the nonequilibrium quasiparticle distribution is investigated via a linearized quantum-Boltzmann equation. Our approach shows that the magnetic microstructure caused by the Zener polarons leads to an increase of the relaxation times of the excitation.

Emergence of chiral spin liquids via quantum melting of noncoplanar magnetic orders

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hickey, Ciarán; Cincio, Lukasz; Papić, Zlatko

Quantum spin liquids (QSLs) are highly entangled states of quantum magnets which lie beyond the Landau paradigm of classifying phases of matter via broken symmetries. A physical route to arriving at QSLs is via frustration-induced quantum melting of ordered states such as valence bond crystals or magnetic orders. Using extensive exact diagonalization (ED) and density-matrix renormalization group (DMRG)we show studies of concrete S U ( 2 ) invariant spin models on honeycomb, triangular, and square lattices, that chiral spin liquids (CSLs) emerge as descendants of triple- Q spin crystals with tetrahedral magnetic order and a large scalar spin chirality. Suchmore » ordered-to-CSL melting transitions may yield lattice realizations of effective Chern-Simons-Higgs field theories. We provides a distinct unifying perspective on the emergence of CSLs and suggests that materials with certain noncoplanar magnetic orders might provide a good starting point to search for CSLs.« less

Strong correlation induced charge localization in antiferromagnets

PubMed Central

Zhu, Zheng; Jiang, Hong-Chen; Qi, Yang; Tian, Chushun; Weng, Zheng-Yu

2013-01-01

The fate of a hole injected in an antiferromagnet is an outstanding issue of strongly correlated physics. It provides important insights into doped Mott insulators closely related to high-temperature superconductivity. Here, we report a systematic numerical study of t-J ladder systems based on the density matrix renormalization group. It reveals a surprising result for the single hole's motion in an otherwise well-understood undoped system. Specifically, we find that the common belief of quasiparticle picture is invalidated by the self-localization of the doped hole. In contrast to Anderson localization caused by disorders, the charge localization discovered here is an entirely new phenomenon purely of strong correlation origin. It results from destructive quantum interference of novel signs picked up by the hole, and since the same effect is of a generic feature of doped Mott physics, our findings unveil a new paradigm which may go beyond the single hole doped system. PMID:24002668

Multigrid Methods for the Computation of Propagators in Gauge Fields

NASA Astrophysics Data System (ADS)

Kalkreuter, Thomas

Multigrid methods were invented for the solution of discretized partial differential equations in order to overcome the slowness of traditional algorithms by updates on various length scales. In the present work generalizations of multigrid methods for propagators in gauge fields are investigated. Gauge fields are incorporated in algorithms in a covariant way. The kernel C of the restriction operator which averages from one grid to the next coarser grid is defined by projection on the ground-state of a local Hamiltonian. The idea behind this definition is that the appropriate notion of smoothness depends on the dynamics. The ground-state projection choice of C can be used in arbitrary dimension and for arbitrary gauge group. We discuss proper averaging operations for bosons and for staggered fermions. The kernels C can also be used in multigrid Monte Carlo simulations, and for the definition of block spins and blocked gauge fields in Monte Carlo renormalization group studies. Actual numerical computations are performed in four-dimensional SU(2) gauge fields. We prove that our proposals for block spins are “good”, using renormalization group arguments. A central result is that the multigrid method works in arbitrarily disordered gauge fields, in principle. It is proved that computations of propagators in gauge fields without critical slowing down are possible when one uses an ideal interpolation kernel. Unfortunately, the idealized algorithm is not practical, but it was important to answer questions of principle. Practical methods are able to outperform the conjugate gradient algorithm in case of bosons. The case of staggered fermions is harder. Multigrid methods give considerable speed-ups compared to conventional relaxation algorithms, but on lattices up to 184 conjugate gradient is superior.

Nonlinear Gyro-Landau-Fluid Equations

NASA Astrophysics Data System (ADS)

Raskolnikov, I.; Mattor, Nathan; Parker, Scott E.

1996-11-01

We present fluid equations which describe the effects of both linear and nonlinear Landau damping (wave-particle-wave effects). These are derived using a recently developed analytical method similar to renormalization group theory. (Scott E. Parker and Daniele Carati, Phys. Rev. Lett. 75), 441 (1995). In this technique, the phase space structure inherent in Landau damping is treated analytically by building a ``renormalized collisionality'' onto a bare collisionality (which may be taken as vanishingly small). Here we apply this technique to the nonlinear ion gyrokinetic equation in slab geometry, obtaining nonlinear fluid equations for density, parallel momentum and heat. Wave-particle resonances are described by two functions appearing in the heat equation: a renormalized ``collisionality'' and a renormalized nonlinear coupling coeffient. It will be shown that these new equations may correct a deficiency in existing gyrofluid equations, (G. W. Hammett and F. W. Perkins, Phys. Rev. Lett. 64,) 3019 (1990). which can severely underestimate the strength of nonlinear interaction in regimes where linear resonance is strong. (N. Mattor, Phys. Fluids B 4,) 3952 (1992).

Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

PubMed

Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi

2013-08-01

It is a long-standing goal to understand the reaction mechanisms of catalytic metalloenzymes at an entangled many-electron level, but this is hampered by the exponential complexity of quantum mechanics. Here, by exploiting the special structure of physical quantum states and using the density matrix renormalization group, we compute near-exact many-electron wavefunctions of the Mn4CaO5 cluster of photosystem II, with more than 1 × 10(18) quantum degrees of freedom. This is the first treatment of photosystem II beyond the single-electron picture of density functional theory. Our calculations support recent modifications to the structure determined by X-ray crystallography. We further identify multiple low-lying energy surfaces associated with the structural distortion seen using X-ray crystallography, highlighting multistate reactivity in the chemistry of the cluster. Direct determination of Mn spin-projections from our wavefunctions suggests that current candidates that have been recently distinguished using parameterized spin models should be reassessed. Through entanglement maps, we reveal rich information contained in the wavefunctions on bonding changes in the cycle.

Phase diagram of the Hubbard-Holstein model on a four-leg tube system at quarter filling

NASA Astrophysics Data System (ADS)

Reja, Sahinur; Nishimoto, Satoshi

2018-06-01

We derive an effective electronic Hamiltonian for the square lattice Hubbard-Holstein model (HHM) in the strong electron-electron (e -e ) and electron-phonon (e -p h ) coupling regime and under nonadiabatic conditions (t /ω0≤1 ), t and ω0 being the electron hopping and phonon frequency respectively. Using the density matrix renormalization-group method, we simulate this effective electronic model on a four-leg cylinder system at quarter filling and present a phase diagram in the g -U plane where g and U are the e -p h coupling constant and Hubbard on-site interaction respectively. For larger g , we find that a cluster of spins, i.e., phase separation (PS), gives way to a charge density wave (CDW) phase made of nearest-neighbor singlets which abruptly goes to another CDW phase as we increase U . But for smaller g , we find a metallic phase sandwiched between PS and the singlet CDW phase. This phase is characterized by a vanishing charge gap but a finite spin gap, suggesting a singlet superconducting phase.

Band gap renormalization and Burstein-Moss effect in silicon- and germanium-doped wurtzite GaN up to 1020 cm-3

NASA Astrophysics Data System (ADS)

Feneberg, Martin; Osterburg, Sarah; Lange, Karsten; Lidig, Christian; Garke, Bernd; Goldhahn, Rüdiger; Richter, Eberhard; Netzel, Carsten; Neumann, Maciej D.; Esser, Norbert; Fritze, Stephanie; Witte, Hartmut; Bläsing, Jürgen; Dadgar, Armin; Krost, Alois

2014-08-01

The interplay between band gap renormalization and band filling (Burstein-Moss effect) in n-type wurtzite GaN is investigated. For a wide range of electron concentrations up to 1.6×1020cm-3 spectroscopic ellipsometry and photoluminescence were used to determine the dependence of the band gap energy and the Fermi edge on electron density. The band gap renormalization is the dominating effect up to an electron density of about 9×1018cm-3; at higher values the Burstein-Moss effect is stronger. Exciton screening, the Mott transition, and formation of Mahan excitons are discussed. A quantitative understanding of the near gap transition energies on electron density is obtained. Higher energy features in the dielectric functions up to 10eV are not influenced by band gap renormalization.

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Lorentz symmetry violation with higher-order operators and renormalization

NASA Astrophysics Data System (ADS)

Nascimento, J. R.; Petrov, A. Yu; Reyes, C. M.

2018-01-01

Effective field theory has shown to be a powerful method in searching for quantum gravity effects and in particular for CPT and Lorentz symmetry violation. In this work we study an effective field theory with higher-order Lorentz violation, specifically we consider a modified model with scalars and modified fermions interacting via the Yukawa coupling. We study its renormalization properties, that is, its radiative corrections and renormalization conditions in the light of the requirements of having a finite and unitary S-matrix.

Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

PubMed

Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

2018-04-28

In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

Global phase diagram of the spinless Falicov-Kimball model in d = 3 : renormalization-group theory

NASA Astrophysics Data System (ADS)

Sariyer, Ozan S.; Hinczewski, Michael; Berker, A. Nihat

2011-03-01

The global phase diagram of the spinless Falicov-Kimball model in d = 3 spatial dimensions is obtained by renormalization-group theory. This global phase diagram exhibits five distinct phases. Four of these phases are charge-ordered (CO) phases, in which the system forms two sublattices with different electron densities. The phase boundaries are second order, except for an intermediate interaction regime, where a first-order phase boundary between two CO phases occurs. The first-order phase boundary is delimited by special bicritical points. The cross-sections of the global phase diagram with respect to the chemical potentials of the localized and mobile electrons, at all representative interaction and hopping strengths, are calculated and exhibit three distinct topologies. The phase diagrams with respect to electron densities are also calculated. This research was supported by the Alexander von Humboldt Foundation, the Scientific and Technological Research Council of Turkey (TÜBITAK), and the Academy of Sciences of Turkey.

Non-local geometry inside Lifshitz horizon

NASA Astrophysics Data System (ADS)

Hu, Qi; Lee, Sung-Sik

2017-07-01

Based on the quantum renormalization group, we derive the bulk geometry that emerges in the holographic dual of the fermionic U( N ) vector model at a nonzero charge density. The obstruction that prohibits the metallic state from being smoothly deformable to the direct product state under the renormalization group flow gives rise to a horizon at a finite radial coordinate in the bulk. The region outside the horizon is described by the Lifshitz geometry with a higher-spin hair determined by microscopic details of the boundary theory. On the other hand, the interior of the horizon is not described by any Riemannian manifold, as it exhibits an algebraic non-locality. The non-local structure inside the horizon carries the information on the shape of the filled Fermi sea.

A sparse matrix-vector multiplication based algorithm for accurate density matrix computations on systems of millions of atoms

NASA Astrophysics Data System (ADS)

Ghale, Purnima; Johnson, Harley T.

2018-06-01

We present an efficient sparse matrix-vector (SpMV) based method to compute the density matrix P from a given Hamiltonian in electronic structure computations. Our method is a hybrid approach based on Chebyshev-Jackson approximation theory and matrix purification methods like the second order spectral projection purification (SP2). Recent methods to compute the density matrix scale as O(N) in the number of floating point operations but are accompanied by large memory and communication overhead, and they are based on iterative use of the sparse matrix-matrix multiplication kernel (SpGEMM), which is known to be computationally irregular. In addition to irregularity in the sparse Hamiltonian H, the nonzero structure of intermediate estimates of P depends on products of H and evolves over the course of computation. On the other hand, an expansion of the density matrix P in terms of Chebyshev polynomials is straightforward and SpMV based; however, the resulting density matrix may not satisfy the required constraints exactly. In this paper, we analyze the strengths and weaknesses of the Chebyshev-Jackson polynomials and the second order spectral projection purification (SP2) method, and propose to combine them so that the accurate density matrix can be computed using the SpMV computational kernel only, and without having to store the density matrix P. Our method accomplishes these objectives by using the Chebyshev polynomial estimate as the initial guess for SP2, which is followed by using sparse matrix-vector multiplications (SpMVs) to replicate the behavior of the SP2 algorithm for purification. We demonstrate the method on a tight-binding model system of an oxide material containing more than 3 million atoms. In addition, we also present the predicted behavior of our method when applied to near-metallic Hamiltonians with a wide energy spectrum.

Theory of interaction-induced renormalization of Drude weight and plasmon frequency in chiral multilayer graphene

NASA Astrophysics Data System (ADS)

Li, Xiao; Tse, Wang-Kong

2017-02-01

We develop a theory for the optical conductivity of doped ABC-stacked multilayer graphene including the effects of electron-electron interactions. Applying the quantum kinetic formalism, we formulate a set of pseudospin Bloch equations that govern the dynamics of the nonequilibrium density matrix driven by an external ac electric field under the influence of Coulomb interactions. These equations reveal a dynamical mechanism that couples the Drude and interband responses arising from the chirality of pseudospin textures in multilayer graphene systems. We demonstrate that this results in an interaction-induced enhancement of the Drude weight and plasmon frequency strongly dependent on the pseudospin winding number. Using bilayer graphene as an example, we also study the influence of higher-energy bands and find that they contribute considerable renormalization effects not captured by a low-energy two-band description. We argue that this enhancement of Drude weight and plasmon frequency occurs generally in materials characterized by electronic chirality.

Low complexity Reed-Solomon-based low-density parity-check design for software defined optical transmission system based on adaptive puncturing decoding algorithm

NASA Astrophysics Data System (ADS)

Pan, Xiaolong; Liu, Bo; Zheng, Jianglong; Tian, Qinghua

2016-08-01

We propose and demonstrate a low complexity Reed-Solomon-based low-density parity-check (RS-LDPC) code with adaptive puncturing decoding algorithm for elastic optical transmission system. Partial received codes and the relevant column in parity-check matrix can be punctured to reduce the calculation complexity by adaptive parity-check matrix during decoding process. The results show that the complexity of the proposed decoding algorithm is reduced by 30% compared with the regular RS-LDPC system. The optimized code rate of the RS-LDPC code can be obtained after five times iteration.

Supersymmetric QCD on the lattice: An exploratory study

NASA Astrophysics Data System (ADS)

Costa, M.; Panagopoulos, H.

2017-08-01

We perform a pilot study of the perturbative renormalization of a supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider supersymmetric N =1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves the Wilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naïve discretization. The gauge group that we consider is S U (Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α , are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (Zψ), gluon (Zu), gluino (Zλ), squark (ZA ±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Renormalization of composite operators in Yang-Mills theories using a general covariant gauge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, J.C.; Scalise, R.J.

Essential to QCD applications of the operator product expansion, etc., is a knowledge of those operators that mix with gauge-invariant operators. A standard theorem asserts that the renormalization matrix is triangular: Gauge-invariant operators have alien'' gauge-variant operators among their counterterms, but, with a suitably chosen basis, the necessary alien operators have only themselves as counterterms. Moreover, the alien operators are supposed to vanish in physical matrix elements. A recent calculation by Hamberg and van Neerven apparently contradicts these results. By explicit calculations with the energy-momentum tensor, we show that the problems arise because of subtle infrared singularities that appear whenmore » gluonic matrix elements are taken on shell at zero momentum transfer.« less

First Renormalized Parton Distribution Functions from Lattice QCD

NASA Astrophysics Data System (ADS)

Lin, Huey-Wen; LP3 Collaboration

2017-09-01

We present the first lattice-QCD results on the nonperturbatively renormalized parton distribution functions (PDFs). Using X.D. Ji's large-momentum effective theory (LaMET) framework, lattice-QCD hadron structure calculations are able to overcome the longstanding problem of determining the Bjorken- x dependence of PDFs. This has led to numerous additional theoretical works and exciting progress. In this talk, we will address a recent development that implements a step missing from prior lattice-QCD calculations: renormalization, its effects on the nucleon matrix elements, and the resultant changes to the calculated distributions.

Renormalization in Large Momentum Effective Theory of Parton Physics.

PubMed

Ji, Xiangdong; Zhang, Jian-Hui; Zhao, Yong

2018-03-16

In the large-momentum effective field theory approach to parton physics, the matrix elements of nonlocal operators of quark and gluon fields, linked by straight Wilson lines in a spatial direction, are calculated in lattice quantum chromodynamics as a function of hadron momentum. Using the heavy-quark effective theory formalism, we show a multiplicative renormalization of these operators at all orders in perturbation theory, both in dimensional and lattice regularizations. The result provides a theoretical basis for extracting parton properties through properly renormalized observables in Monte Carlo simulations.

Renormalizing Entanglement Distillation.

PubMed

Waeldchen, Stephan; Gertis, Janina; Campbell, Earl T; Eisert, Jens

2016-01-15

Entanglement distillation refers to the task of transforming a collection of weakly entangled pairs into fewer highly entangled ones. It is a core ingredient in quantum repeater protocols, which are needed to transmit entanglement over arbitrary distances in order to realize quantum key distribution schemes. Usually, it is assumed that the initial entangled pairs are identically and independently distributed and are uncorrelated with each other, an assumption that might not be reasonable at all in any entanglement generation process involving memory channels. Here, we introduce a framework that captures entanglement distillation in the presence of natural correlations arising from memory channels. Conceptually, we bring together ideas from condensed-matter physics-ideas from renormalization and matrix-product states and operators-with those of local entanglement manipulation, Markov chain mixing, and quantum error correction. We identify meaningful parameter regions for which we prove convergence to maximally entangled states, arising as the fixed points of a matrix-product operator renormalization flow.

Renormalizing Entanglement Distillation

NASA Astrophysics Data System (ADS)

Waeldchen, Stephan; Gertis, Janina; Campbell, Earl T.; Eisert, Jens

2016-01-01

Entanglement distillation refers to the task of transforming a collection of weakly entangled pairs into fewer highly entangled ones. It is a core ingredient in quantum repeater protocols, which are needed to transmit entanglement over arbitrary distances in order to realize quantum key distribution schemes. Usually, it is assumed that the initial entangled pairs are identically and independently distributed and are uncorrelated with each other, an assumption that might not be reasonable at all in any entanglement generation process involving memory channels. Here, we introduce a framework that captures entanglement distillation in the presence of natural correlations arising from memory channels. Conceptually, we bring together ideas from condensed-matter physics—ideas from renormalization and matrix-product states and operators—with those of local entanglement manipulation, Markov chain mixing, and quantum error correction. We identify meaningful parameter regions for which we prove convergence to maximally entangled states, arising as the fixed points of a matrix-product operator renormalization flow.

Normal state of metallic hydrogen sulfide

NASA Astrophysics Data System (ADS)

Kudryashov, N. A.; Kutukov, A. A.; Mazur, E. A.

2017-02-01

A generalized theory of the normal properties of metals in the case of electron-phonon (EP) systems with a nonconstant density of electron states has been used to study the normal state of the SH3 and SH2 phases of hydrogen sulfide at different pressures. The frequency dependence of the real Re Σ (ω) and imaginary ImΣ (ω) parts of the self-energy Σ (ω) part (SEP) of the Green's function of the electron Σ (ω), real part Re Z (ω), and imaginary part Im Z (ω) of the complex renormalization of the mass of the electron; the real part Re χ (ω) and the imaginary part Imχ (ω) of the complex renormalization of the chemical potential; and the density of electron states N (ɛ) renormalized by strong electron-phonon interaction have been calculated. Calculations have been carried out for the stable orthorhombic structure (space group Im3¯ m) of the hydrogen sulfide SH3 for three values of the pressure P = 170, 180, and 225 GPa; and for an SH2 structure with a symmetry of I4/ mmm ( D4 h1¯7) for three values of pressure P = 150, 180, and 225 GP at temperature T = 200 K.

A minimal model for the structural energetics of VO2

NASA Astrophysics Data System (ADS)

Kim, Chanul; Marianetti, Chris; The Marianetti Group Team

Resolving the structural, magnetic, and electronic structure of VO2 from the first-principles of quantum mechanics is still a forefront problem despite decades of attention. Hybrid functionals have been shown to qualitatively ruin the structural energetics. While density functional theory (DFT) combined with cluster extensions of dynamical mean-field theory (DMFT) have demonstrated promising results in terms of the electronic properties, structural phase stability has not yet been addressed. In order to capture the basic physics of the structural transition, we propose a minimal model of VO2 based on the one dimensional Peierls-Hubbard model and parameterize this based on DFT calculations of VO2. The total energy versus dimerization in the minimal mode is then solved numerically exactly using density matrix renormalization group (DMRG) and compared to the Hartree-Fock solution. We demonstrate that the Hartree-Fock solution exhibits the same pathologies as DFT+U, and spin density functional theory for that matter, while the DMRG solution is consistent with experimental observation. Our results demonstrate the critical role of non-locality in the total energy, and this will need to be accounted for to obtain a complete description of VO2 from first-principles. The authors acknowledge support from FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA.

On the possibility of many-body localization in a doped Mott insulator

PubMed Central

He, Rong-Qiang; Weng, Zheng-Yu

2016-01-01

Many-body localization (MBL) is currently a hot issue of interacting systems, in which quantum mechanics overcomes thermalization of statistical mechanics. Like Anderson localization of non-interacting electrons, disorders are usually crucial in engineering the quantum interference in MBL. For translation invariant systems, however, the breakdown of eigenstate thermalization hypothesis due to a pure many-body quantum effect is still unclear. Here we demonstrate a possible MBL phenomenon without disorder, which emerges in a lightly doped Hubbard model with very strong interaction. By means of density matrix renormalization group numerical calculation on a two-leg ladder, we show that whereas a single hole can induce a very heavy Nagaoka polaron, two or more holes will form bound pair/droplets which are all localized excitations with flat bands at low energy densities. Consequently, MBL eigenstates of finite energy density can be constructed as composed of these localized droplets spatially separated. We further identify the underlying mechanism for this MBL as due to a novel ‘Berry phase’ of the doped Mott insulator, and show that by turning off this Berry phase either by increasing the anisotropy of the model or by hand, an eigenstate transition from the MBL to a conventional quasiparticle phase can be realized. PMID:27752064

Direct Solution of the Chemical Master Equation Using Quantized Tensor Trains

PubMed Central

Kazeev, Vladimir; Khammash, Mustafa; Nip, Michael; Schwab, Christoph

2014-01-01

The Chemical Master Equation (CME) is a cornerstone of stochastic analysis and simulation of models of biochemical reaction networks. Yet direct solutions of the CME have remained elusive. Although several approaches overcome the infinite dimensional nature of the CME through projections or other means, a common feature of proposed approaches is their susceptibility to the curse of dimensionality, i.e. the exponential growth in memory and computational requirements in the number of problem dimensions. We present a novel approach that has the potential to “lift” this curse of dimensionality. The approach is based on the use of the recently proposed Quantized Tensor Train (QTT) formatted numerical linear algebra for the low parametric, numerical representation of tensors. The QTT decomposition admits both, algorithms for basic tensor arithmetics with complexity scaling linearly in the dimension (number of species) and sub-linearly in the mode size (maximum copy number), and a numerical tensor rounding procedure which is stable and quasi-optimal. We show how the CME can be represented in QTT format, then use the exponentially-converging -discontinuous Galerkin discretization in time to reduce the CME evolution problem to a set of QTT-structured linear equations to be solved at each time step using an algorithm based on Density Matrix Renormalization Group (DMRG) methods from quantum chemistry. Our method automatically adapts the “basis” of the solution at every time step guaranteeing that it is large enough to capture the dynamics of interest but no larger than necessary, as this would increase the computational complexity. Our approach is demonstrated by applying it to three different examples from systems biology: independent birth-death process, an example of enzymatic futile cycle, and a stochastic switch model. The numerical results on these examples demonstrate that the proposed QTT method achieves dramatic speedups and several orders of magnitude storage savings over direct approaches. PMID:24626049

Novel demonstration of the renormalization group invariance of the fixed-order predictions using the principle of maximum conformality and the C -scheme coupling

NASA Astrophysics Data System (ADS)

Wu, Xing-Gang; Shen, Jian-Ming; Du, Bo-Lun; Brodsky, Stanley J.

2018-05-01

As a basic requirement of the renormalization group invariance, any physical observable must be independent of the choice of both the renormalization scheme and the initial renormalization scale. In this paper, we show that by using the newly suggested C -scheme coupling, one can obtain a demonstration that the principle of maximum conformality prediction is scheme-independent to all-orders for any renormalization schemes, thus satisfying all of the conditions of the renormalization group invariance. We illustrate these features for the nonsinglet Adler function and for τ decay to ν + hadrons at the four-loop level.

Age-related morphological changes of the dermal matrix in human skin documented in vivo by multiphoton microscopy

NASA Astrophysics Data System (ADS)

Wang, Hequn; Shyr, Thomas; Fevola, Michael J.; Cula, Gabriela Oana; Stamatas, Georgios N.

2018-03-01

Two-photon fluorescence (TPF) and second harmonic generation (SHG) microscopy provide direct visualization of the skin dermal fibers in vivo. A typical method for analyzing TPF/SHG images involves averaging the image intensity and therefore disregarding the spatial distribution information. The goal of this study is to develop an algorithm to document age-related effects of the dermal matrix. TPF and SHG images were acquired from the upper inner arm, volar forearm, and cheek of female volunteers of two age groups: 20 to 30 and 60 to 80 years of age. The acquired images were analyzed for parameters relating to collagen and elastin fiber features, such as orientation and density. Both collagen and elastin fibers showed higher anisotropy in fiber orientation for the older group. The greatest difference in elastin fiber anisotropy between the two groups was found for the upper inner arm site. Elastin fiber density increased with age, whereas collagen fiber density decreased with age. The proposed analysis considers the spatial information inherent to the TPF and SHG images and provides additional insights into how the dermal fiber structure is affected by the aging process.

Chemical-potential flow equations for graphene with Coulomb interactions

NASA Astrophysics Data System (ADS)

Fräßdorf, Christian; Mosig, Johannes E. M.

2018-06-01

We calculate the chemical potential dependence of the renormalized Fermi velocity and static dielectric function for Dirac quasiparticles in graphene nonperturbatively at finite temperature. By reinterpreting the chemical potential as a flow parameter in the spirit of the functional renormalization group (fRG) we obtain a set of flow equations, which describe the change of these functions upon varying the chemical potential. In contrast to the fRG the initial condition of the flow is nontrivial and has to be calculated separately. Our results are consistent with a charge carrier-independent Fermi velocity v (k ) for small densities n ≲k2/π , supporting the comparison of the zero-density fRG calculation of Bauer et al. [Phys. Rev. B 92, 121409 (2015), 10.1103/PhysRevB.92.121409], with the experiment of Elias et al. [Nat. Phys. 7, 701 (2011), 10.1038/nphys2049].

Renormalization group approach to symmetry protected topological phases

NASA Astrophysics Data System (ADS)

van Nieuwenburg, Evert P. L.; Schnyder, Andreas P.; Chen, Wei

2018-04-01

A defining feature of a symmetry protected topological phase (SPT) in one dimension is the degeneracy of the Schmidt values for any given bipartition. For the system to go through a topological phase transition separating two SPTs, the Schmidt values must either split or cross at the critical point in order to change their degeneracies. A renormalization group (RG) approach based on this splitting or crossing is proposed, through which we obtain an RG flow that identifies the topological phase transitions in the parameter space. Our approach can be implemented numerically in an efficient manner, for example, using the matrix product state formalism, since only the largest first few Schmidt values need to be calculated with sufficient accuracy. Using several concrete models, we demonstrate that the critical points and fixed points of the RG flow coincide with the maxima and minima of the entanglement entropy, respectively, and the method can serve as a numerically efficient tool to analyze interacting SPTs in the parameter space.

Reconstructing source terms from atmospheric concentration measurements: Optimality analysis of an inversion technique

NASA Astrophysics Data System (ADS)

Turbelin, Grégory; Singh, Sarvesh Kumar; Issartel, Jean-Pierre

2014-12-01

In the event of an accidental or intentional contaminant release in the atmosphere, it is imperative, for managing emergency response, to diagnose the release parameters of the source from measured data. Reconstruction of the source information exploiting measured data is called an inverse problem. To solve such a problem, several techniques are currently being developed. The first part of this paper provides a detailed description of one of them, known as the renormalization method. This technique, proposed by Issartel (2005), has been derived using an approach different from that of standard inversion methods and gives a linear solution to the continuous Source Term Estimation (STE) problem. In the second part of this paper, the discrete counterpart of this method is presented. By using matrix notation, common in data assimilation and suitable for numerical computing, it is shown that the discrete renormalized solution belongs to a family of well-known inverse solutions (minimum weighted norm solutions), which can be computed by using the concept of generalized inverse operator. It is shown that, when the weight matrix satisfies the renormalization condition, this operator satisfies the criteria used in geophysics to define good inverses. Notably, by means of the Model Resolution Matrix (MRM) formalism, we demonstrate that the renormalized solution fulfils optimal properties for the localization of single point sources. Throughout the article, the main concepts are illustrated with data from a wind tunnel experiment conducted at the Environmental Flow Research Centre at the University of Surrey, UK.

Tensor hypercontraction. II. Least-squares renormalization

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Hohenstein, Edward G.; Martínez, Todd J.; Sherrill, C. David

2012-12-01

The least-squares tensor hypercontraction (LS-THC) representation for the electron repulsion integral (ERI) tensor is presented. Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012)], 10.1063/1.4732310. Our initial algorithm for the generation of the THC factors involved a two-sided invocation of overlap-metric density fitting, followed by a PARAFAC decomposition, and is denoted PARAFAC tensor hypercontraction (PF-THC). LS-THC supersedes PF-THC by producing the THC factors through a least-squares renormalization of a spatial quadrature over the otherwise singular 1/r12 operator. Remarkably, an analytical and simple formula for the LS-THC factors exists. Using this formula, the factors may be generated with O(N^5) effort if exact integrals are decomposed, or O(N^4) effort if the decomposition is applied to density-fitted integrals, using any choice of density fitting metric. The accuracy of LS-THC is explored for a range of systems using both conventional and density-fitted integrals in the context of MP2. The grid fitting error is found to be negligible even for extremely sparse spatial quadrature grids. For the case of density-fitted integrals, the additional error incurred by the grid fitting step is generally markedly smaller than the underlying Coulomb-metric density fitting error. The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N^4) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry.

Tensor hypercontraction. II. Least-squares renormalization.

PubMed

Parrish, Robert M; Hohenstein, Edward G; Martínez, Todd J; Sherrill, C David

2012-12-14

The least-squares tensor hypercontraction (LS-THC) representation for the electron repulsion integral (ERI) tensor is presented. Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012)]. Our initial algorithm for the generation of the THC factors involved a two-sided invocation of overlap-metric density fitting, followed by a PARAFAC decomposition, and is denoted PARAFAC tensor hypercontraction (PF-THC). LS-THC supersedes PF-THC by producing the THC factors through a least-squares renormalization of a spatial quadrature over the otherwise singular 1∕r(12) operator. Remarkably, an analytical and simple formula for the LS-THC factors exists. Using this formula, the factors may be generated with O(N(5)) effort if exact integrals are decomposed, or O(N(4)) effort if the decomposition is applied to density-fitted integrals, using any choice of density fitting metric. The accuracy of LS-THC is explored for a range of systems using both conventional and density-fitted integrals in the context of MP2. The grid fitting error is found to be negligible even for extremely sparse spatial quadrature grids. For the case of density-fitted integrals, the additional error incurred by the grid fitting step is generally markedly smaller than the underlying Coulomb-metric density fitting error. The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N(4)) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry.

One-dimensional anyons under three-body interactions.

NASA Astrophysics Data System (ADS)

Silva-Valencia, Jereson; Arcila-Forero, Julian; Franco, Roberto

Anyons are a third class of particles with nontrivial exchange statistics, particles carrying fractional statistics that interpolate between bosons and fermions. In the last years, it has been made some proposals to emulate an anyon gas by confining bosonic atoms in optical lattices [ Nat. Commun. 2, 361 (2011)]. In this work, we studied the ground state of anyons interacting through local three-body terms in one-dimension, motivated by recent experimental and theoretical studies about multi-body interactions in cold atoms setups. We used the density-matrix renormalization group method to find the phase diagram and the von Neumann block entropy to determinate the critical point position. The main quantum phases found are the superfluid and the Mott insulator ones. For the statistical angle θ = π /4, the phase diagram shows that the Mott lobes are surrounded by superfluid regions, the Mott lobes increase with the density and the first Mott lobe has two anyons per site. We found that a Mott lobe with one anyon per site, it is possible for larger statistical angles, a fact that it is impossible with bosons. DIBE- Universidad Nacional de Colombia and Departamento Administrativo de Ciencia, Tecnología e Innovación (COLCIENCAS) (Grant No. FP44842-057-2015).

Floquet Engineering in Quantum Chains

NASA Astrophysics Data System (ADS)

Kennes, D. M.; de la Torre, A.; Ron, A.; Hsieh, D.; Millis, A. J.

2018-03-01

We consider a one-dimensional interacting spinless fermion model, which displays the well-known Luttinger liquid (LL) to charge density wave (CDW) transition as a function of the ratio between the strength of the interaction U and the hopping J . We subject this system to a spatially uniform drive which is ramped up over a finite time interval and becomes time periodic in the long-time limit. We show that by using a density matrix renormalization group approach formulated for infinite system sizes, we can access the large-time limit even when the drive induces finite heating. When both the initial and long-time states are in the gapless (LL) phase, the final state has power-law correlations for all ramp speeds. However, when the initial and final state are gapped (CDW phase), we find a pseudothermal state with an effective temperature that depends on the ramp rate, both for the Magnus regime in which the drive frequency is very large compared to other scales in the system and in the opposite limit where the drive frequency is less than the gap. Remarkably, quantum defects (instantons) appear when the drive tunes the system through the quantum critical point, in a realization of the Kibble-Zurek mechanism.

Quantum bright solitons in a quasi-one-dimensional optical lattice

NASA Astrophysics Data System (ADS)

Barbiero, Luca; Salasnich, Luca

2014-06-01

We study a quasi-one-dimensional attractive Bose gas confined in an optical lattice with a superimposed harmonic potential by analyzing the one-dimensional Bose-Hubbard Hamiltonian of the system. Starting from the three-dimensional many-body quantum Hamiltonian, we derive strong inequalities involving the transverse degrees of freedom under which the one-dimensional Bose-Hubbard Hamiltonian can be safely used. To have a reliable description of the one-dimensional ground state, which we call a quantum bright soliton, we use the density-matrix-renormalization-group (DMRG) technique. By comparing DMRG results with mean-field (MF) ones, we find that beyond-mean-field effects become relevant by increasing the attraction between bosons or by decreasing the frequency of the harmonic confinement. In particular, we find that, contrary to the MF predictions based on the discrete nonlinear Schrödinger equation, average density profiles of quantum bright solitons are not shape-invariant. We also use the time-evolving-block-decimation method to investigate the dynamical properties of bright solitons when the frequency of the harmonic potential is suddenly increased. This quantum quench induces a breathing mode whose period crucially depends on the final strength of the superimposed harmonic confinement.

The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

PubMed

Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

2013-08-07

Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).

Pairing tendencies in a two-orbital Hubbard model in one dimension

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patel, Niravkumar D.; Nocera, Adriana; Alvarez, Gonzalo

The recent discovery of superconductivity under high pressure in the ladder compound BaFe2S3 has opened a new field of research in iron-based superconductors with focus on quasi-one-dimensional geometries. In this publication, using the density matrix renormalization group technique, we study a two-orbital Hubbard model defined in one-dimensional chains. Our main result is the presence of hole binding tendencies at intermediate Hubbard U repulsion and robust Hund coupling JH / U = 0.25. Binding does not occur either in weak coupling or at very strong coupling. The pair-pair correlations that are dominant near half-filling, or of similar strength as the chargemore » and spin correlation channels, involve hole-pair operators that are spin singlets, use nearest-neighbor sites, and employ different orbitals for each hole. As a result, the Hund coupling strength, presence of robust magnetic moments, and antiferromagnetic correlations among them are important for the binding tendencies found here.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, S.; Kaushal, N.; Wang, Y.

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rincon, Julian; Dagotto, Elbio R.; Feiguin, Adrian E.

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized bymore » Hund's coupling. These unconventional “Hund excitons” correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. In conclusion, the photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE PAGES

Li, S.; Kaushal, N.; Wang, Y.; ...

2016-12-12

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

Entanglement in the Anisotropic Kondo Necklace Model

NASA Astrophysics Data System (ADS)

Mendoza-Arenas, J. J.; Franco, R.; Silva-Valencia, J.

We study the entanglement in the one-dimensional Kondo necklace model with exact diagonalization, calculating the concurrence as a function of the Kondo coupling J and an anisotropy η in the interaction between conduction spins, and we review some results previously obtained in the limiting cases η = 0 and 1. We observe that as J increases, localized and conduction spins get more entangled, while neighboring conduction spins diminish their concurrence; localized spins require a minimum concurrence between conduction spins to be entangled. The anisotropy η diminishes the entanglement for neighboring spins when it increases, driving the system to the Ising limit η = 1 where conduction spins are not entangled. We observe that the concurrence does not give information about the quantum phase transition in the anisotropic Kondo necklace model (between a Kondo singlet and an antiferromagnetic state), but calculating the von Neumann block entropy with the density matrix renormalization group in a chain of 100 sites for the Ising limit indicates that this quantity is useful for locating the quantum critical point.

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

NASA Astrophysics Data System (ADS)

Mendoza-Arenas, J. J.; Franco, R.; Silva-Valencia, J.

2010-06-01

We study the von Neumann block entropy in the Kondo necklace model for different anisotropies η 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 η 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 Δ is included in the Kondo exchange between localized and conduction spins; when Δ diminishes for a fixed value of η, the critical point increases, favoring the antiferromagnetic phase.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Xue-ke; Wu, Tao; Xu, Shuai

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 strongmore » 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.« less

Unconventional fermionic pairing states in a monochromatically tilted optical lattice

DOE PAGES

Nocera, Alberto; Polkovnikov, Anatoli; Feiguin, Adrian E.

2017-02-01

We study the one-dimensional attractive fermionic Hubbard model under the influence of periodic driving with the time-dependent density matrix renormalization group method. We show that the system can be driven into an unconventional pairing state characterized by a condensate made of Cooper pairs with a finite center-of-mass momentum similar to a Fulde-Ferrell state. We obtain results both in the laboratory and the rotating reference frames demonstrating that the momentum of the condensate can be finely tuned by changing the ratio between the amplitude and the frequency of the driving. In particular, by quenching this ratio to the value corresponding tomore » suppression of the tunneling and the Coulomb interaction strength to zero, we are able to “freeze” the condensate. We finally study the effects of different initial conditions and compare our numerical results to those obtained from a time-independent Floquet theory in the large frequency regime. Lastly, our work offers the possibility of engineering and controlling unconventional pairing states in fermionic condensates.« less

Strong-coupling phases of the spin-orbit-coupled spin-1 Bose-Hubbard chain: Odd-integer Mott lobes and helical magnetic phases

NASA Astrophysics Data System (ADS)

Pixley, J. H.; Cole, William S.; Spielman, I. B.; Rizzi, Matteo; Das Sarma, S.

2017-10-01

We study the odd-integer filled Mott phases of a spin-1 Bose-Hubbard chain and determine their fate in the presence of a Raman induced spin-orbit coupling which has been achieved in ultracold atomic gases; this system is described by a quantum spin-1 chain with a spiral magnetic field. The spiral magnetic field initially induces helical order with either ferromagnetic or dimer order parameters, giving rise to a spiral paramagnet at large field. The spiral ferromagnet-to-paramagnet phase transition is in a universality class with critical exponents associated with the divergence of the correlation length ν ≈2 /3 and the order-parameter susceptibility γ ≈1 /2 . We solve the effective spin model exactly using the density-matrix renormalization group, and compare with both a large-S classical solution and a phenomenological Landau theory. We discuss how these exotic bosonic magnetic phases can be produced and probed in ultracold atomic experiments in optical lattices.

Composite Fermi surface in the half-filled Landau level with anisotropic electron mass

NASA Astrophysics Data System (ADS)

Ippoliti, Matteo; Geraedts, Scott; Bhatt, Ravindra

We study the problem of interacting electrons in the lowest Landau level at half filling in the quantum Hall regime, when the electron dispersion is given by an anisotropic mass tensor. Based on experimental observations and theoretical arguments, the ground state of the system is expected to consist of composite Fermions filling an elliptical Fermi sea, with the anisotropy of the ellipse determined by the competing effects of the isotropic Coulomb interaction and anisotropic electron mass tensor. We test this idea quantitatively by using a numerical density matrix renormalization group method for quantum Hall systems on an infinitely long cylinder. Singularities in the structure factor allow us to map the Fermi surface of the composite Fermions. We compute the composite Fermi surface anisotropy for several values of the electron mass anisotropy which allow us to deduce the functional dependence of the former on the latter. This research was supported by Department of Energy Office of Basic Energy Sciences through Grant No. DE-SC0002140.

Nature of a single doped hole in two-leg Hubbard and t - J ladders

DOE PAGES

Liu, Shenxiu; Jiang, Hong -Chen; Devereaux, Thomas P.

2016-10-15

In this study, we have systematically studied the single-hole problem in two-leg Hubbard and t–J ladders by large-scale density-matrix renormalization-group calculations. We found that the doped holes in both models behave similarly, while the three-site correlated hopping term is not important in determining the ground-state properties. For more insights, we have also calculated the elementary excitations, i.e., the energy gaps to the excited states of the system. In the strong-rung limit, we found that the doped hole behaves as a Bloch quasiparticle in both systems where the spin and charge of the doped hole are tightly bound together. In themore » isotropic limit, while the hole still behaves like a quasiparticle in the long-wavelength limit, our results show that its spin and charge components are only loosely bound together inside the quasiparticle, whose internal structure can lead to a visible residual effect which dramatically changes the local structure of the ground-state wave function.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Shenxiu; Jiang, Hong -Chen; Devereaux, Thomas P.

In this study, we have systematically studied the single-hole problem in two-leg Hubbard and t–J ladders by large-scale density-matrix renormalization-group calculations. We found that the doped holes in both models behave similarly, while the three-site correlated hopping term is not important in determining the ground-state properties. For more insights, we have also calculated the elementary excitations, i.e., the energy gaps to the excited states of the system. In the strong-rung limit, we found that the doped hole behaves as a Bloch quasiparticle in both systems where the spin and charge of the doped hole are tightly bound together. In themore » isotropic limit, while the hole still behaves like a quasiparticle in the long-wavelength limit, our results show that its spin and charge components are only loosely bound together inside the quasiparticle, whose internal structure can lead to a visible residual effect which dramatically changes the local structure of the ground-state wave function.« less

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

DOE PAGES

Rincon, Julian; Dagotto, Elbio R.; Feiguin, Adrian E.

2018-06-05

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized bymore » Hund's coupling. These unconventional “Hund excitons” correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. In conclusion, the photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.« less

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

NASA Astrophysics Data System (ADS)

Nocera, A.; Patel, N. D.; Fernandez-Baca, J.; Dagotto, E.; Alvarez, G.

2016-11-01

We study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small as U /t ˜2 -3 , although ratios of peak intensities at different momenta continue evolving with increasing U /t converging only slowly to the Heisenberg limit. We discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U /t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.

Generalized hydrodynamics and non-equilibrium steady states in integrable many-body quantum systems

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Bulchandani, Vir; Karrasch, Christoph; Moore, Joel

The long-time dynamics of thermalizing many-body quantum systems can typically be described in terms of a conventional hydrodynamics picture that results from the decay of all but a few slow modes associated with standard conservation laws (such as particle number, energy, or momentum). However, hydrodynamics is expected to fail for integrable systems that are characterized by an infinite number of conservation laws, leading to unconventional transport properties and to complex non-equilibrium states beyond the traditional dogma of statistical mechanics. In this talk, I will describe recent attempts to understand such stationary states far from equilibrium using a generalized hydrodynamics picture. I will discuss the consistency of ``Bethe-Boltzmann'' kinetic equations with linear response Drude weights and with density-matrix renormalization group calculations. This work was supported by the Department of Energy through the Quantum Materials program (R. V.), NSF DMR-1206515, AFOSR MURI and a Simons Investigatorship (J. E. M.), DFG through the Emmy Noether program KA 3360/2-1 (C. K.).

Cavity-induced artificial gauge field in a Bose-Hubbard ladder

NASA Astrophysics Data System (ADS)

Halati, Catalin-Mihai; Sheikhan, Ameneh; Kollath, Corinna

2017-12-01

We consider theoretically ultracold interacting bosonic atoms confined to quasi-one-dimensional ladder structures formed by optical lattices and coupled to the field of an optical cavity. The atoms can collect a spatial phase imprint during a cavity-assisted tunneling along a rung via Raman transitions employing a cavity mode and a transverse running wave pump beam. By adiabatic elimination of the cavity field we obtain an effective Hamiltonian for the bosonic atoms, with a self-consistency condition. Using the numerical density-matrix renormalization-group method, we obtain a rich steady-state diagram of self-organized steady states. Transitions between superfluid to Mott-insulating states occur, on top of which we can have Meissner, vortex liquid, and vortex lattice phases. Also a state that explicitly breaks the symmetry between the two legs of the ladder, namely, the biased-ladder phase, is dynamically stabilized. We investigate the influence that a trapping potential has on the stability of the self-organized phases.

Critical asymmetry in renormalization group theory for fluids.

PubMed

Zhao, Wei; Wu, Liang; Wang, Long; Li, Liyan; Cai, Jun

2013-06-21

The renormalization-group (RG) approaches for fluids are employed to investigate critical asymmetry of vapour-liquid equilibrium (VLE) of fluids. Three different approaches based on RG theory for fluids are reviewed and compared. RG approaches are applied to various fluid systems: hard-core square-well fluids of variable ranges, hard-core Yukawa fluids, and square-well dimer fluids and modelling VLE of n-alkane molecules. Phase diagrams of simple model fluids and alkanes described by RG approaches are analyzed to assess the capability of describing the VLE critical asymmetry which is suggested in complete scaling theory. Results of thermodynamic properties obtained by RG theory for fluids agree with the simulation and experimental data. Coexistence diameters, which are smaller than the critical densities, are found in the RG descriptions of critical asymmetries of several fluids. Our calculation and analysis show that the approach coupling local free energy with White's RG iteration which aims to incorporate density fluctuations into free energy is not adequate for VLE critical asymmetry due to the inadequate order parameter and the local free energy functional used in the partition function.

Renormalization group flows and continual Lie algebras

NASA Astrophysics Data System (ADS)

Bakas, Ioannis

2003-08-01

We study the renormalization group flows of two-dimensional metrics in sigma models using the one-loop beta functions, and demonstrate that they provide a continual analogue of the Toda field equations in conformally flat coordinates. In this algebraic setting, the logarithm of the world-sheet length scale, t, is interpreted as Dynkin parameter on the root system of a novel continual Lie algebra, denoted by Script G(d/dt;1), with anti-symmetric Cartan kernel K(t,t') = delta'(t-t'); as such, it coincides with the Cartan matrix of the superalgebra sl(N|N+1) in the large-N limit. The resulting Toda field equation is a non-linear generalization of the heat equation, which is integrable in target space and shares the same dissipative properties in time, t. We provide the general solution of the renormalization group flows in terms of free fields, via Bäcklund transformations, and present some simple examples that illustrate the validity of their formal power series expansion in terms of algebraic data. We study in detail the sausage model that arises as geometric deformation of the O(3) sigma model, and give a new interpretation to its ultra-violet limit by gluing together two copies of Witten's two-dimensional black hole in the asymptotic region. We also provide some new solutions that describe the renormalization group flow of negatively curved spaces in different patches, which look like a cane in the infra-red region. Finally, we revisit the transition of a flat cone C/Zn to the plane, as another special solution, and note that tachyon condensation in closed string theory exhibits a hidden relation to the infinite dimensional algebra Script G(d/dt;1) in the regime of gravity. Its exponential growth holds the key for the construction of conserved currents and their systematic interpretation in string theory, but they still remain unknown.

Free-energy analysis of spin models on hyperbolic lattice geometries.

PubMed

Serina, Marcel; Genzor, Jozef; Lee, Yoju; Gendiar, Andrej

2016-04-01

We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy normalized per lattice site of various multistate spin models in the thermal equilibrium on distinct non-Euclidean surface lattices of the infinite sizes. Whereas the free energy is calculated numerically by means of the corner transfer matrix renormalization group algorithm, the radius of curvature has an analytic expression. Two tasks are considered in this work. First, we search for such a lattice geometry, which minimizes the free energy per site. We conjecture that the only Euclidean flat geometry results in the minimal free energy per site regardless of the spin model. Second, the relations among the free energy, the radius of curvature, and the phase transition temperatures are analyzed. We found out that both the free energy and the phase transition temperature inherit the structure of the lattice geometry and asymptotically approach the profile of the Gaussian radius of curvature. This achievement opens new perspectives in the AdS-CFT correspondence theories.

Renormalized Hamiltonian for a peptide chain: Digitalizing the protein folding problem

NASA Astrophysics Data System (ADS)

Fernández, Ariel; Colubri, Andrés

2000-05-01

A renormalized Hamiltonian for a flexible peptide chain is derived to generate the long-time limit dynamics compatible with a coarsening of torsional conformation space. The renormalization procedure is tailored taking into account the coarse graining imposed by the backbone torsional constraints due to the local steric hindrance and the local backbone-side-group interactions. Thus, the torsional degrees of freedom for each residue are resolved modulo basins of attraction in its so-called Ramachandran map. This Ramachandran renormalization (RR) procedure is implemented so that the chain is energetically driven to form contact patterns as their respective collective topological constraints are fulfilled within the coarse description. In this way, the torsional dynamics are digitalized and become codified as an evolving pattern in a binary matrix. Each accepted Monte Carlo step in a canonical ensemble simulation is correlated with the real mean first passage time it takes to reach the destination coarse topological state. This real-time correlation enables us to test the RR dynamics by comparison with experimentally probed kinetic bottlenecks along the dominant folding pathway. Such intermediates are scarcely populated at any given time, but they determine the kinetic funnel leading to the active structure. This landscape region is reached through kinetically controlled steps needed to overcome the conformational entropy of the random coil. The results are specialized for the bovine pancreatic trypsin inhibitor, corroborating the validity of our method.

A Non-Perturbative Treatment of Quantum Impurity Problems in Real Lattices

NASA Astrophysics Data System (ADS)

Allerdt, Andrew C.

Historically, the RKKY or indirect exchange, interaction has been accepted as being able to be described by second order perturbation theory. A typical universal expression is usually given in this context. This approach, however, fails to incorporate many body effects, quantum fluctuations, and other important details. In Chapter 2, a novel numerical approach is developed to tackle these problems in a quasi-exact, non-perturbative manner. Behind the method lies the main concept of being able to exactly map an n-dimensional lattice problem onto a 1-dimensional chain. The density matrix renormalization group algorithm is then employed to solve the newly cast Hamiltonian. In the following chapters, it is demonstrated that conventional RKKY theory does not capture the crucial physics. It is found that the Kondo effect, i.e. the screening of an impurity spin, tends to dominate over a ferromagnetic interaction between impurity spins. Furthermore, it is found that the indirect exchange interaction does not decay algebraically. Instead, there is a crossover upon increasing JK, where impurities favor forming their own independent Kondo states after just a few lattice spacings. This is not a trivial result, as one may naively expect impurities to interact when their conventional Kondo clouds overlap. The spin structure around impurities coupled to the edge of a 2D topological insulator is investigated in Chapter 7. Modeled after materials such as silicine, germanene, and stanene, it is shown with spatial resolution of the lattice that the specific impurity placement plays a key role. Effects of spin-orbit interactions are also discussed. Finally, in the last chapter, transition metal complexes are studied. This really shows the power and versatility of the method developed throughout the work. The spin states of an iron atom in the molecule FeN4C 10 are calculated and compared to DFT, showing the importance of inter-orbital coulomb interactions. Using dynamical DMRG, the density of states for the 3d-orbitals can also be obtained.

Rephasing invariant parametrization of flavor mixing

NASA Astrophysics Data System (ADS)

Lee, Tae-Hun

A new rephasing invariant parametrization for the 3 x 3 CKM matrix, called (x, y) parametrization, is introduced and the properties and applications of the parametrization are discussed. The overall phase condition leads this parametrization to have only six rephsing invariant parameters and two constraints. Its simplicity and regularity become apparent when it is applied to the one-loop RGE (renormalization group equations) for the Yukawa couplings. The implications of this parametrization for unification of the Yukawa couplings are also explored.

Rephasing invariants of the Cabibbo-Kobayashi- Maskawa matrix

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pérez R, H.; Kielanowski, P., E-mail: kiel@fis.cinvestav.mx; Juárez W, S. R., E-mail: rebeca@esfm.ipn.mx

2016-03-15

The paper is motivated by the importance of the rephasing invariance of the CKM (Cabibbo-Kobayashi-Maskawa) matrix observables. These observables appear in the discussion of the CP violation in the standard model (Jarlskog invariant) and also in the renormalization group equations for the quark Yukawa couplings. Our discussion is based on the general phase invariant monomials built out of the CKM matrix elements and their conjugates. We show that there exist 30 fundamental phase invariant monomials and 18 of them are a product of 4 CKM matrix elements and 12 are a product of 6 CKM matrix elements. In the mainmore » theorem we show that a general rephasing invariant monomial can be expressed as a product of at most five factors: four of them are fundamental phase invariant monomials and the fifth factor consists of powers of squares of absolute values of the CKM matrix elements. We also show that the imaginary part of any rephasing invariant monomial is proportional to the Jarlskog’s invariant J or is 0.« less

Optimizations for the EcoPod field identification tool

PubMed Central

Manoharan, Aswath; Stamberger, Jeannie; Yu, YuanYuan; Paepcke, Andreas

2008-01-01

Background We sketch our species identification tool for palm sized computers that helps knowledgeable observers with census activities. An algorithm turns an identification matrix into a minimal length series of questions that guide the operator towards identification. Historic observation data from the census geographic area helps minimize question volume. We explore how much historic data is required to boost performance, and whether the use of history negatively impacts identification of rare species. We also explore how characteristics of the matrix interact with the algorithm, and how best to predict the probability of observing a previously unseen species. Results Point counts of birds taken at Stanford University's Jasper Ridge Biological Preserve between 2000 and 2005 were used to examine the algorithm. A computer identified species by correctly answering, and counting the algorithm's questions. We also explored how the character density of the key matrix and the theoretical minimum number of questions for each bird in the matrix influenced the algorithm. Our investigation of the required probability smoothing determined whether Laplace smoothing of observation probabilities was sufficient, or whether the more complex Good-Turing technique is required. Conclusion Historic data improved identification speed, but only impacted the top 25% most frequently observed birds. For rare birds the history based algorithms did not impose a noticeable penalty in the number of questions required for identification. For our dataset neither age of the historic data, nor the number of observation years impacted the algorithm. Density of characters for different taxa in the identification matrix did not impact the algorithms. Intrinsic differences in identifying different birds did affect the algorithm, but the differences affected the baseline method of not using historic data to exactly the same degree. We found that Laplace smoothing performed better for rare species than Simple Good-Turing, and that, contrary to expectation, the technique did not then adversely affect identification performance for frequently observed birds. PMID:18366649

Dimension-5 C P -odd operators: QCD mixing and renormalization

DOE PAGES

Bhattacharya, Tanmoy; Cirigliano, Vincenzo; Gupta, Rajan; ...

2015-12-23

Here, we study the off-shell mixing and renormalization of flavor-diagonal dimension-five T- and P-odd operators involving quarks, gluons, and photons, including quark electric dipole and chromoelectric dipole operators. Furthermore, we present the renormalization matrix to one loop in themore » $$\\bar{MS}$$ scheme. We also provide a definition of the quark chromoelectric dipole operator in a regularization-independent momentum-subtraction scheme suitable for nonperturbative lattice calculations and present the matching coefficients with the $$\\bar{MS}$$ scheme to one loop in perturbation theory, using both the naïve dimensional regularization and ’t Hooft–Veltman prescriptions for γ 5.« less

Excited state TBA and renormalized TCSA in the scaling Potts model

NASA Astrophysics Data System (ADS)

Lencsés, M.; Takács, G.

2014-09-01

We consider the field theory describing the scaling limit of the Potts quantum spin chain using a combination of two approaches. The first is the renormalized truncated conformal space approach (TCSA), while the second one is a new thermodynamic Bethe Ansatz (TBA) system for the excited state spectrum in finite volume. For the TCSA we investigate and clarify several aspects of the renormalization procedure and counter term construction. The TBA system is first verified by comparing its ultraviolet limit to conformal field theory and the infrared limit to exact S matrix predictions. We then show that the TBA and the renormalized TCSA match each other to a very high precision for a large range of the volume parameter, providing both a further verification of the TBA system and a demonstration of the efficiency of the TCSA renormalization procedure. We also discuss the lessons learned from our results concerning recent developments regarding the low-energy scattering of quasi-particles in the quantum Potts spin chain.

Fast decoder for local quantum codes using Groebner basis

NASA Astrophysics Data System (ADS)

Haah, Jeongwan

2013-03-01

Based on arXiv:1204.1063. A local translation-invariant quantum code has a description in terms of Laurent polynomials. As an application of this observation, we present a fast decoding algorithm for translation-invariant local quantum codes in any spatial dimensions using the straightforward division algorithm for multivariate polynomials. The running time is O (n log n) on average, or O (n2 log n) on worst cases, where n is the number of physical qubits. The algorithm improves a subroutine of the renormalization-group decoder by Bravyi and Haah (arXiv:1112.3252) in the translation-invariant case. This work is supported in part by the Insitute for Quantum Information and Matter, an NSF Physics Frontier Center, and the Korea Foundation for Advanced Studies.

Nonlinear relativistic plasma resonance: Renormalization group approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Metelskii, I. I., E-mail: metelski@lebedev.ru; Kovalev, V. F., E-mail: vfkvvfkv@gmail.com; Bychenkov, V. Yu., E-mail: bychenk@lebedev.ru

An analytical solution to the nonlinear set of equations describing the electron dynamics and electric field structure in the vicinity of the critical density in a nonuniform plasma is constructed using the renormalization group approach with allowance for relativistic effects of electron motion. It is demonstrated that the obtained solution describes two regimes of plasma oscillations in the vicinity of the plasma resonance— stationary and nonstationary. For the stationary regime, the spatiotemporal and spectral characteristics of the resonantly enhanced electric field are investigated in detail and the effect of the relativistic nonlinearity on the spatial localization of the energy ofmore » the plasma relativistic field is considered. The applicability limits of the obtained solution, which are determined by the conditions of plasma wave breaking in the vicinity of the resonance, are established and analyzed in detail for typical laser and plasma parameters. The applicability limits of the earlier developed nonrelativistic theories are refined.« less

Renormalization group equation analysis of a pseudoscalar portal dark matter model

NASA Astrophysics Data System (ADS)

Ghorbani, Karim

2017-10-01

We investigate the vacuum stability and perturbativity of a pseudoscalar portal dark matter (DM) model with a Dirac DM candidate, through the renormalization group equation analysis at one-loop order. The model has a particular feature which can evade the direct detection upper bounds measured by XENON100 and even that from planned experiment XENON1T. We first find the viable regions in the parameter space which will give rise to correct DM relic density and comply with the constraints from Higgs physics. We show that for a given mass of the pseudoscalar, the mixing angle plays no significant role in the running of the couplings. Then we study the running of the couplings for various pseudoscalar masses at mixing angle θ =6^\\circ , and find the scale of validity in terms of the dark coupling, {λ }d. Depending on our choice of the cutoff scale, the resulting viable parameter space will be determined.

Renormalization Group Invariance of the Pole Mass in the Multi-Higgs System

NASA Astrophysics Data System (ADS)

Kim, Chungku

2018-06-01

We have investigated the renormalization group running of the pole mass in the multi-Higgs theory in two different types of gauge fixing conditions. The pole mass, when expressed in terms of the Lagrangian parameters, turns out to be invariant under the renormalization group with the beta and gamma functions of the symmetric phase.

FAST-PT: a novel algorithm to calculate convolution integrals in cosmological perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

McEwen, Joseph E.; Fang, Xiao; Hirata, Christopher M.

2016-09-01

We present a novel algorithm, FAST-PT, for performing convolution or mode-coupling integrals that appear in nonlinear cosmological perturbation theory. The algorithm uses several properties of gravitational structure formation—the locality of the dark matter equations and the scale invariance of the problem—as well as Fast Fourier Transforms to describe the input power spectrum as a superposition of power laws. This yields extremely fast performance, enabling mode-coupling integral computations fast enough to embed in Monte Carlo Markov Chain parameter estimation. We describe the algorithm and demonstrate its application to calculating nonlinear corrections to the matter power spectrum, including one-loop standard perturbation theorymore » and the renormalization group approach. We also describe our public code (in Python) to implement this algorithm. The code, along with a user manual and example implementations, is available at https://github.com/JoeMcEwen/FAST-PT.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abolhasani, Ali Akbar; School of Physics, Institute for Research in Fundamental Sciences; Mirbabayi, Mehrdad

A perturbative description of Large Scale Structure is a cornerstone of our understanding of the observed distribution of matter in the universe. Renormalization is an essential and defining step to make this description physical and predictive. Here we introduce a systematic renormalization procedure, which neatly associates counterterms to the UV-sensitive diagrams order by order, as it is commonly done in quantum field theory. As a concrete example, we renormalize the one-loop power spectrum and bispectrum of both density and velocity. In addition, we present a series of results that are valid to all orders in perturbation theory. First, we showmore » that while systematic renormalization requires temporally non-local counterterms, in practice one can use an equivalent basis made of local operators. We give an explicit prescription to generate all counterterms allowed by the symmetries. Second, we present a formal proof of the well-known general argument that the contribution of short distance perturbations to large scale density contrast δ and momentum density π(k) scale as k{sup 2} and k, respectively. Third, we demonstrate that the common practice of introducing counterterms only in the Euler equation when one is interested in correlators of δ is indeed valid to all orders.« less

Ward identities and combinatorics of rainbow tensor models

NASA Astrophysics Data System (ADS)

Itoyama, H.; Mironov, A.; Morozov, A.

2017-06-01

We discuss the notion of renormalization group (RG) completion of non-Gaussian Lagrangians and its treatment within the framework of Bogoliubov-Zimmermann theory in application to the matrix and tensor models. With the example of the simplest non-trivial RGB tensor theory (Aristotelian rainbow), we introduce a few methods, which allow one to connect calculations in the tensor models to those in the matrix models. As a byproduct, we obtain some new factorization formulas and sum rules for the Gaussian correlators in the Hermitian and complex matrix theories, square and rectangular. These sum rules describe correlators as solutions to finite linear systems, which are much simpler than the bilinear Hirota equations and the infinite Virasoro recursion. Search for such relations can be a way to solving the tensor models, where an explicit integrability is still obscure.

Pseudo-time algorithms for the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Turkel, E.

1986-01-01

A pseudo-time method is introduced to integrate the compressible Navier-Stokes equations to a steady state. This method is a generalization of a method used by Crocco and also by Allen and Cheng. We show that for a simple heat equation that this is just a renormalization of the time. For a convection-diffusion equation the renormalization is dependent only on the viscous terms. We implement the method for the Navier-Stokes equations using a Runge-Kutta type algorithm. This permits the time step to be chosen based on the inviscid model only. We also discuss the use of residual smoothing when viscous terms are present.

Critical behavior of dissipative two-dimensional spin lattices

NASA Astrophysics Data System (ADS)

Rota, R.; Storme, F.; Bartolo, N.; Fazio, R.; Ciuti, C.

2017-04-01

We explore critical properties of two-dimensional lattices of spins interacting via an anisotropic Heisenberg Hamiltonian that are subject to incoherent spin flips. We determine the steady-state solution of the master equation for the density matrix via the corner-space renormalization method. We investigate the finite-size scaling and critical exponent of the magnetic linear susceptibility associated with a dissipative ferromagnetic transition. We show that the von Neumann entropy increases across the critical point, revealing a strongly mixed character of the ferromagnetic phase. Entanglement is witnessed by the quantum Fisher information, which exhibits a critical behavior at the transition point, showing that quantum correlations play a crucial role in the transition.

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brabec, Jiri; Lin, Lin; Shao, Meiyue

We present two iterative algorithms for approximating the absorption spectrum of molecules within linear response of time-dependent density functional theory (TDDFT) framework. These methods do not attempt to compute eigenvalues or eigenvectors of the linear response matrix. They are designed to approximate the absorption spectrum as a function directly. They take advantage of the special structure of the linear response matrix. Neither method requires the linear response matrix to be constructed explicitly. They only require a procedure that performs the multiplication of the linear response matrix with a vector. These methods can also be easily modified to efficiently estimate themore » density of states (DOS) of the linear response matrix without computing the eigenvalues of this matrix. We show by computational experiments that the methods proposed in this paper can be much more efficient than methods that are based on the exact diagonalization of the linear response matrix. We show that they can also be more efficient than real-time TDDFT simulations. We compare the pros and cons of these methods in terms of their accuracy as well as their computational and storage cost.« less

Symmetry-broken states in a system of interacting bosons on a two-leg ladder with a uniform Abelian gauge field

NASA Astrophysics Data System (ADS)

Greschner, S.; Piraud, M.; Heidrich-Meisner, F.; McCulloch, I. P.; Schollwöck, U.; Vekua, T.

2016-12-01

We study the quantum phases of bosons with repulsive contact interactions on a two-leg ladder in the presence of a uniform Abelian gauge field. The model realizes many interesting states, including Meissner phases, vortex fluids, vortex lattices, charge density waves, and the biased-ladder phase. Our work focuses on the subset of these states that breaks a discrete symmetry. We use density matrix renormalization group simulations to demonstrate the existence of three vortex-lattice states at different vortex densities and we characterize the phase transitions from these phases into neighboring states. Furthermore, we provide an intuitive explanation of the chiral-current reversal effect that is tied to some of these vortex lattices. We also study a charge-density-wave state that exists at 1/4 particle filling at large interaction strengths and flux values close to half a flux quantum. By changing the system parameters, this state can transition into a completely gapped vortex-lattice Mott-insulating state. We elucidate the stability of these phases against nearest-neighbor interactions on the rungs of the ladder relevant for experimental realizations with a synthetic lattice dimension. A charge-density-wave state at 1/3 particle filling can be stabilized for flux values close to half a flux quantum and for very strong on-site interactions in the presence of strong repulsion on the rungs. Finally, we analytically describe the emergence of these phases in the low-density regime, and, in particular, we obtain the boundaries of the biased-ladder phase, i.e., the phase that features a density imbalance between the legs. We make contact with recent quantum-gas experiments that realized related models and discuss signatures of these quantum states in experimentally accessible observables.

Perturbative Power Counting, Lowest-Index Operators and Their Renormalization in Standard Model Effective Field Theory

NASA Astrophysics Data System (ADS)

Liao, Yi; Ma, Xiao-Dong

2018-03-01

We study two aspects of higher dimensional operators in standard model effective field theory. We first introduce a perturbative power counting rule for the entries in the anomalous dimension matrix of operators with equal mass dimension. The power counting is determined by the number of loops and the difference of the indices of the two operators involved, which in turn is defined by assuming that all terms in the standard model Lagrangian have an equal perturbative power. Then we show that the operators with the lowest index are unique at each mass dimension d, i.e., (H † H) d/2 for even d ≥ 4, and (LT∈ H)C(LT∈ H) T (H † H)(d-5)/2 for odd d ≥ 5. Here H, L are the Higgs and lepton doublet, and ∈, C the antisymmetric matrix of rank two and the charge conjugation matrix, respectively. The renormalization group running of these operators can be studied separately from other operators of equal mass dimension at the leading order in power counting. We compute their anomalous dimensions at one loop for general d and find that they are enhanced quadratically in d due to combinatorics. We also make connections with classification of operators in terms of their holomorphic and anti-holomorphic weights. Supported by the National Natural Science Foundation of China under Grant Nos. 11025525, 11575089, and by the CAS Center for Excellence in Particle Physics (CCEPP)

Singularity-free next-to-leading order ΔS = 1 renormalization group evolution and ɛ K ' /ɛK in the Standard Model and beyond

NASA Astrophysics Data System (ADS)

Kitahara, Teppei; Nierste, Ulrich; Tremper, Paul

2016-12-01

The standard analytic solution of the renormalization group (RG) evolution for the Δ S = 1 Wilson coefficients involves several singularities, which complicate analytic solutions. In this paper we derive a singularity-free solution of the next-to-leading order (NLO) RG equations, which greatly facilitates the calculation of ɛ K ' , the measure of direct CP violation in K → ππ decays. Using our new RG evolution and the latest lattice results for the hadronic matrix elements, we calculate the ratio ɛ K ' /ɛ K (with ɛ K quantifying indirect CP violation) in the Standard Model (SM) at NLO to ɛ K ' /ɛ K = (1.06 ± 5.07) × 10- 4, which is 2 .8 σ below the experimental value. We also present the evolution matrix in the high-energy regime for calculations of new physics contributions and derive easy-to-use approximate formulae. We find that the RG amplification of new-physics contributions to Wilson coefficients of the electroweak penguin operators is further enhanced by the NLO corrections: if the new contribution is generated at the scale of 1-10 TeV, the RG evolution between the new-physics scale and the electroweak scale enhances these coefficients by 50-100%. Our solution contains a term of order α EM 2 / α s 2 , which is numerically unimportant for the SM case but should be included in studies of high-scale new-physics.

Renormalization group approach to power-law modeling of complex metabolic networks.

PubMed

Hernández-Bermejo, Benito

2010-08-07

In the modeling of complex biological systems, and especially in the framework of the description of metabolic pathways, the use of power-law models (such as S-systems and GMA systems) often provides a remarkable accuracy over several orders of magnitude in concentrations, an unusually broad range not fully understood at present. In order to provide additional insight in this sense, this article is devoted to the renormalization group analysis of reactions in fractal or self-similar media. In particular, the renormalization group methodology is applied to the investigation of how rate-laws describing such reactions are transformed when the geometric scale is changed. The precise purpose of such analysis is to investigate whether or not power-law rate-laws present some remarkable features accounting for the successes of power-law modeling. As we shall see, according to the renormalization group point of view the answer is positive, as far as power-laws are the critical solutions of the renormalization group transformation, namely power-law rate-laws are the renormalization group invariant solutions. Moreover, it is shown that these results also imply invariance under the group of concentration scalings, thus accounting for the reported power-law model accuracy over several orders of magnitude in metabolite concentrations. Copyright 2010 Elsevier Ltd. All rights reserved.

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

NASA Astrophysics Data System (ADS)

Chen, Zhenhua; Chen, Xun; Wu, Wei

2013-04-01

In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

Competition of density waves and quantum multicritical behavior in Dirac materials from functional renormalization

NASA Astrophysics Data System (ADS)

Classen, Laura; Herbut, Igor F.; Janssen, Lukas; Scherer, Michael M.

2016-03-01

We study the competition of spin- and charge-density waves and their quantum multicritical behavior for the semimetal-insulator transitions of low-dimensional Dirac fermions. Employing the effective Gross-Neveu-Yukawa theory with two order parameters as a model for graphene and a growing number of other two-dimensional Dirac materials allows us to describe the physics near the multicritical point at which the semimetallic and the spin- and charge-density-wave phases meet. With the help of a functional renormalization group approach, we are able to reveal a complex structure of fixed points, the stability properties of which decisively depend on the number of Dirac fermions Nf. We give estimates for the critical exponents and observe crucial quantitative corrections as compared to the previous first-order ɛ expansion. For small Nf, the universal behavior near the multicritical point is determined by the chiral Heisenberg universality class supplemented by a decoupled, purely bosonic, Ising sector. At large Nf, a novel fixed point with nontrivial couplings between all sectors becomes stable. At intermediate Nf, including the graphene case (Nf=2 ), no stable and physically admissible fixed point exists. Graphene's phase diagram in the vicinity of the intersection between the semimetal, antiferromagnetic, and staggered density phases should consequently be governed by a triple point exhibiting first-order transitions.

A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix [A projected preconditioned conjugate gradient algorithm for computing a large eigenspace of a Hermitian matrix

DOE PAGES

Vecharynski, Eugene; Yang, Chao; Pask, John E.

2015-02-25

Here, we present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the invariant subspace is large (e.g., over several hundreds or thousands) even though it may still be small relative to the dimension of A. These problems arise from, for example, density functional theory (DFT) based electronic structure calculations for complex materials. The key feature of our algorithm is that it performs fewer Rayleigh–Ritz calculations compared to existing algorithms such as the locally optimalmore » block preconditioned conjugate gradient or the Davidson algorithm. It is a block algorithm, and hence can take advantage of efficient BLAS3 operations and be implemented with multiple levels of concurrency. We discuss a number of practical issues that must be addressed in order to implement the algorithm efficiently on a high performance computer.« less

Random sequential renormalization and agglomerative percolation in networks: application to Erdös-Rényi and scale-free graphs.

PubMed

Bizhani, Golnoosh; Grassberger, Peter; Paczuski, Maya

2011-12-01

We study the statistical behavior under random sequential renormalization (RSR) of several network models including Erdös-Rényi (ER) graphs, scale-free networks, and an annealed model related to ER graphs. In RSR the network is locally coarse grained by choosing at each renormalization step a node at random and joining it to all its neighbors. Compared to previous (quasi-)parallel renormalization methods [Song et al., Nature (London) 433, 392 (2005)], RSR allows a more fine-grained analysis of the renormalization group (RG) flow and unravels new features that were not discussed in the previous analyses. In particular, we find that all networks exhibit a second-order transition in their RG flow. This phase transition is associated with the emergence of a giant hub and can be viewed as a new variant of percolation, called agglomerative percolation. We claim that this transition exists also in previous graph renormalization schemes and explains some of the scaling behavior seen there. For critical trees it happens as N/N(0) → 0 in the limit of large systems (where N(0) is the initial size of the graph and N its size at a given RSR step). In contrast, it happens at finite N/N(0) in sparse ER graphs and in the annealed model, while it happens for N/N(0) → 1 on scale-free networks. Critical exponents seem to depend on the type of the graph but not on the average degree and obey usual scaling relations for percolation phenomena. For the annealed model they agree with the exponents obtained from a mean-field theory. At late times, the networks exhibit a starlike structure in agreement with the results of Radicchi et al. [Phys. Rev. Lett. 101, 148701 (2008)]. While degree distributions are of main interest when regarding the scheme as network renormalization, mass distributions (which are more relevant when considering "supernodes" as clusters) are much easier to study using the fast Newman-Ziff algorithm for percolation, allowing us to obtain very high statistics.

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

DOE PAGES

Nocera, Alberto; Patel, Niravkumar D.; Fernandez-Baca, Jaime A.; ...

2016-11-28

In this paper, we study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small asmore » U/t ~ 2–3, although ratios of peak intensities at different momenta continue evolving with increasing U/t converging only slowly to the Heisenberg limit. Finally, we discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U/t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.« less

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nocera, Alberto; Patel, Niravkumar D.; Fernandez-Baca, Jaime A.

In this paper, we study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small asmore » U/t ~ 2–3, although ratios of peak intensities at different momenta continue evolving with increasing U/t converging only slowly to the Heisenberg limit. Finally, we discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U/t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.« less

Interaction-induced conducting-non-conducting transition of ultra-cold atoms in one-dimensional optical lattices

NASA Astrophysics Data System (ADS)

Chien, Chih-Chun; Gruss, Daniel; Di Ventra, Massimiliano; Zwolak, Michael

2013-06-01

The study of time-dependent, many-body transport phenomena is increasingly within reach of ultra-cold atom experiments. We show that the introduction of spatially inhomogeneous interactions, e.g., generated by optically controlled collisions, induce negative differential conductance in the transport of atoms in one-dimensional optical lattices. Specifically, we simulate the dynamics of interacting fermionic atoms via a micro-canonical transport formalism within both a mean-field and a higher-order approximation, as well as with a time-dependent density-matrix renormalization group (DMRG). For weakly repulsive interactions, a quasi-steady-state atomic current develops that is similar to the situation occurring for electronic systems subject to an external voltage bias. At the mean-field level, we find that this atomic current is robust against the details of how the interaction is switched on. Further, a conducting-non-conducting transition exists when the interaction imbalance exceeds some threshold from both our approximate and time-dependent DMRG simulations. This transition is preceded by the atomic equivalent of negative differential conductivity observed in transport across solid-state structures.

Quantum phase transitions in spin-1 X X Z chains with rhombic single-ion anisotropy

NASA Astrophysics Data System (ADS)

Ren, Jie; Wang, Yimin; You, Wen-Long

2018-04-01

We explore numerically the inverse participation ratios in the ground state of one-dimensional spin-1 X X Z chains with the rhombic single-ion anisotropy. By employing the techniques of density-matrix renormalization group, effects of the rhombic single-ion anisotropy on various information theoretical measures are investigated, such as the fidelity susceptibility, the quantum coherence, and the entanglement entropy. Their relations with the quantum phase transitions are also analyzed. The phase transitions from the Y -Néel phase to the large-Ex or the Haldane phase can be well characterized by the fidelity susceptibility. The second-order derivative of the ground-state energy indicates all the transitions are of second order. We also find that the quantum coherence, the entanglement entropy, the Schmidt gap, and the inverse participation ratios can be used to detect the critical points of quantum phase transitions. Results drawn from these quantum information observables agree well with each other. Finally we provide a ground-state phase diagram as functions of the exchange anisotropy Δ and the rhombic single-ion anisotropy E .

Charge modulation as fingerprints of phase-string triggered interference

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Tian, Chushun; Jiang, Hong-Chen; Qi, Yang; Weng, Zheng-Yu; Zaanen, Jan

2015-07-01

Charge order appears to be an ubiquitous phenomenon in doped Mott insulators, which is currently under intense experimental and theoretical investigations particularly in the high Tc cuprates. This phenomenon is conventionally understood in terms of Hartree-Fock-type mean-field theory. Here we demonstrate a mechanism for charge modulation which is rooted in the many-particle quantum physics arising in the strong coupling limit. Specifically, we consider the problem of a single hole in a bipartite t -J ladder. As a remnant of the fermion signs, the hopping hole picks up subtle phases pending the fluctuating spins, the so-called phase-string effect. We demonstrate the presence of charge modulations in the density matrix renormalization group solutions which disappear when the phase strings are switched off. This form of charge modulation can be understood analytically in a path-integral language with a mean-field-like approximation adopted, showing that the phase strings give rise to constructive interferences leading to self-localization. When the latter occurs, left- and right-moving propagating modes emerge inside the localization volume and their interference is responsible for the real space charge modulation.

Role of the pair potential for the saturation of generalized Pauli constraints

NASA Astrophysics Data System (ADS)

Legeza, Örs; Schilling, Christian

2018-05-01

The dependence of the (quasi-)saturation of the generalized Pauli constraints on the pair potential is studied for ground states of few-fermion systems. For this, we consider spinless fermions in one dimension which are harmonically confined and interact by pair potentials of the form | xi-xj|s with -1 ≤s ≤5 . We use the density matrix renormalization group approach and large orbital basis to achieve the convergence on more than ten digits of both the variational energy and the natural occupation numbers. Our results confirm that the conflict between energy minimization and fermionic exchange symmetry results in a universal and nontrivial quasisaturation of the generalized Pauli constraints (quasipinning), implying tremendous structural simplifications of the fermionic ground state for all s . Those numerically exact results are complemented by an analytical study based on a self-consistent perturbation theory which we develop for this purpose. The respective results for the weak-coupling regime eventually elucidate the singular behavior found for the specific values s =2 ,4 ,..., resulting in an extremely strong quasipinning.

Relaxation and thermalization in the one-dimensional Bose-Hubbard model: A case study for the interaction quantum quench from the atomic limit

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian; Pollet, Lode; Sorg, Stefan; Vidmar, Lev

2015-03-01

We study the relaxation dynamics and thermalization in the one-dimensional Bose-Hubbard model induced by a global interaction quench. Specifically, we start from an initial state that has exactly one boson per site and is the ground state of a system with infinitely strong repulsive interactions at unit filling. The same interaction quench was realized in a recent experiment. Using exact diagonalization and the density-matrix renormalization-group method, we compute the time dependence of such observables as the multiple occupancy and the momentum distribution function. We discuss our numerical results in the framework of the eigenstate thermalization hypothesis and we observe that the microcanonical ensemble describes the time averages of many observables reasonably well for small and intermediate interaction strength. Moreover, the diagonal and the canonical ensembles are practically identical for our initial conditions already on the level of their respective energy distributions for small interaction strengths. Supported by the DFG through FOR 801 and the Alexander von Humboldt foundation.

Exploring the nonequilibrium dynamics of ultracold quantum gases by using numerical tools

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian

Numerical tools such as exact diagonalization or the density matrix renormalization group method have been vital for the study of the nonequilibrium dynamics of strongly correlated many-body systems. Moreover, they provided unique insight for the interpretation of quantum gas experiments, whenever a direct comparison with theory is possible. By considering the example of the experiment by Ronzheimer et al., in which both an interaction quench and the release of bosons from a trap into an empty optical lattice (sudden expansion) was realized, I discuss several nonequilibrium effects of strongly interacting quantum gases. These include the thermalization of a closed quantum system and its connection to the eigenstate thermalization hypothesis, nonequilibrium mass transport, dynamical fermionization, and transient phenomena such as quantum distillation or dynamical quasicondensation. I highlight the role of integrability in giving rise to ballistic transport in strongly interacting 1D systems and in determining the asymptotic state after a quantum quench. The talk concludes with a perspective on open questions concerning 2D systems and the numerical simulation of their nonequilibrium dynamics. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 801.

Edge magnetism of Heisenberg model on honeycomb lattice.

PubMed

Huang, Wen-Min; Hikihara, Toshiya; Lee, Yen-Chen; Lin, Hsiu-Hau

2017-03-07

Edge magnetism in graphene sparks intense theoretical and experimental interests. In the previous study, we demonstrated the existence of collective excitations at the zigzag edge of the honeycomb lattice with long-ranged Néel order. By employing the Schwinger-boson approach, we show that the edge magnons remain robust even when the long-ranged order is destroyed by spin fluctuations. Furthermore, in the effective field-theory limit, the dynamics of the edge magnon is captured by the one-dimensional relativistic Klein-Gordon equation. It is intriguing that the boundary field theory for the edge magnon is tied up with its bulk counterpart. By performing density-matrix renormalization group calculations, we show that the robustness may be attributed to the closeness between the ground state and the Néel state. The existence of edge magnon is not limited to the honeycomb structure, as demonstrated in the rotated-square lattice with zigzag edges as well. The universal behavior indicates that the edge magnons may attribute to the uncompensated edges and can be detected in many two-dimensional materials.

Nonequilibrium electronic transport in a one-dimensional Mott insulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heidrich-Meisner, F.; Gonzalez, Ivan; Al-Hassanieh, K. A.

2010-01-01

We calculate the nonequilibrium electronic transport properties of a one-dimensional interacting chain at half filling, coupled to noninteracting leads. The interacting chain is initially in a Mott insulator state that is driven out of equilibrium by applying a strong bias voltage between the leads. For bias voltages above a certain threshold we observe the breakdown of the Mott insulator state and the establishment of a steady-state elec- tronic current through the system. Based on extensive time-dependent density-matrix renormalization-group simulations, we show that this steady-state current always has the same functional dependence on voltage, independent of the microscopic details of themore » model and we relate the value of the threshold to the Lieb-Wu gap. We frame our results in terms of the Landau-Zener dielectric breakdown picture. Finally, we also discuss the real-time evolution of the current, and characterize the current-carrying state resulting from the breakdown of the Mott insulator by computing the double occupancy, the spin structure factor, and the entanglement entropy.« less

Numerical analysis of spin-orbit-coupled one-dimensional Fermi gas in a magnetic field

NASA Astrophysics Data System (ADS)

Chan, Y. H.

2015-06-01

Based on the density-matrix renormalization group and the infinite time-evolving block decimation methods we study the interacting spin-orbit-coupled 1D Fermi gas in a transverse magnetic field. We find that the system with an attractive interaction can have a polarized insulator phase, a superconducting (SC) phase, a Luther-Emery (LE) phase, and a band insulator phase as we vary the chemical potential and the strength of the magnetic field. Spin-orbit coupling (SOC) enhances the triplet pairing order at zero momentum in both the SC and the LE phase, which leads to an algebraically decaying correlation with the same exponent as that of the singlet pairing one. In contrast to the Fulde-Ferrell-Larkin-Ovchinnikov phase found in the spin imbalanced system without SOC, pairings at finite momentum in these two phases have larger exponents hence do not dictate the long-range behavior. We also test for the presence of Majorana fermions in this system. Unlike results from the mean-field study, we do not find positive evidence of Majorana fermions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Zheng; Tian, Chushun; Jiang, Hong-Chen

Charge order appears to be an ubiquitous phenomenon in doped Mott insulators, which is currently under intense experimental and theoretical investigations particularly in the high T c cuprates. This phenomenon is conventionally understood in terms of Hartree-Fock-type mean-field theory. Here we demonstrate a mechanism for charge modulation which is rooted in the many-particle quantum physics arising in the strong coupling limit. Specifically, we consider the problem of a single hole in a bipartite t - J ladder. As a remnant of the fermion signs, the hopping hole picks up subtle phases pending the fluctuating spins, the so-called phase-string effect. Wemore » demonstrate the presence of charge modulations in the density matrix renormalization group solutions which disappear when the phase strings are switched off. This form of charge modulation can be understood analytically in a path-integral language with a mean-field-like approximation adopted, showing that the phase strings give rise to constructive interferences leading to self-localization. When the latter occurs, left- and right-moving propagating modes emerge inside the localization volume and their interference is responsible for the real space charge modulation.« less

Magnetization processes and existence of reentrant phase transitions in coupled spin-electron model on doubly decorated planar lattices

NASA Astrophysics Data System (ADS)

Čenčariková, Hana; Strečka, Jozef; Gendiar, Andrej

2018-04-01

An alternative model for a description of magnetization processes in coupled 2D spin-electron systems has been introduced and rigorously examined using the generalized decoration-iteration transformation and the corner transfer matrix renormalization group method. The model consists of localized Ising spins placed on nodal lattice sites and mobile electrons delocalized over the pairs of decorating sites. It takes into account a hopping term for mobile electrons, the Ising coupling between mobile electrons and localized spins as well as the Zeeman term acting on both types of particles. The ground-state and finite-temperature phase diagrams were established and comprehensively analyzed. It was found that the ground-state phase diagrams are very rich depending on the electron hopping and applied magnetic field. The diversity of magnetization curves can be related to intermediate magnetization plateaus, which may be continuously tuned through the density of mobile electrons. In addition, the existence of several types of reentrant phase transitions driven either by temperature or magnetic field was proven.

Products of composite operators in the exact renormalization group formalism

NASA Astrophysics Data System (ADS)

Pagani, C.; Sonoda, H.

2018-02-01

We discuss a general method of constructing the products of composite operators using the exact renormalization group formalism. Considering mainly the Wilson action at a generic fixed point of the renormalization group, we give an argument for the validity of short-distance expansions of operator products. We show how to compute the expansion coefficients by solving differential equations, and test our method with some simple examples.

Functional Renormalization Group Flows on Friedman-Lemaître-Robertson-Walker backgrounds

NASA Astrophysics Data System (ADS)

Platania, Alessia; Saueressig, Frank

2018-06-01

We revisit the construction of the gravitational functional renormalization group equation tailored to the Arnowitt-Deser-Misner formulation emphasizing its connection to the covariant formulation. The results obtained from projecting the renormalization group flow onto the Einstein-Hilbert action are reviewed in detail and we provide a novel example illustrating how the formalism may be connected to the causal dynamical triangulations approach to quantum gravity.

Backward renormalization-group inference of cortical dipole sources and neural connectivity efficacy

NASA Astrophysics Data System (ADS)

Amaral, Selene da Rocha; Baccalá, Luiz A.; Barbosa, Leonardo S.; Caticha, Nestor

2017-06-01

Proper neural connectivity inference has become essential for understanding cognitive processes associated with human brain function. Its efficacy is often hampered by the curse of dimensionality. In the electroencephalogram case, which is a noninvasive electrophysiological monitoring technique to record electrical activity of the brain, a possible way around this is to replace multichannel electrode information with dipole reconstructed data. We use a method based on maximum entropy and the renormalization group to infer the position of the sources, whose success hinges on transmitting information from low- to high-resolution representations of the cortex. The performance of this method compares favorably to other available source inference algorithms, which are ranked here in terms of their performance with respect to directed connectivity inference by using artificially generated dynamic data. We examine some representative scenarios comprising different numbers of dynamically connected dipoles over distinct cortical surface positions and under different sensor noise impairment levels. The overall conclusion is that inverse problem solutions do not affect the correct inference of the direction of the flow of information as long as the equivalent dipole sources are correctly found.

Exact phase boundaries and topological phase transitions of the X Y Z spin chain

NASA Astrophysics Data System (ADS)

Jafari, S. A.

2017-07-01

Within the block spin renormalization group, we give a very simple derivation of the exact phase boundaries of the X Y Z spin chain. First, we identify the Ising order along x ̂ or y ̂ as attractive renormalization group fixed points of the Kitaev chain. Then, in a global phase space composed of the anisotropy λ of the X Y interaction and the coupling Δ of the Δ σzσz interaction, we find that the above fixed points remain attractive in the two-dimesional parameter space. We therefore classify the gapped phases of the X Y Z spin chain as: (1) either attracted to the Ising limit of the Kitaev-chain, which in turn is characterized by winding number ±1 , depending on whether the Ising order parameter is along x ̂ or y ̂ directions; or (2) attracted to the charge density wave (CDW) phases of the underlying Jordan-Wigner fermions, which is characterized by zero winding number. We therefore establish that the exact phase boundaries of the X Y Z model in Baxter's solution indeed correspond to topological phase transitions. The topological nature of the phase transitions of the X Y Z model justifies why our analytical solution of the three-site problem that is at the core of the present renormalization group treatment is able to produce the exact phase boundaries of Baxter's solution. We argue that the distribution of the winding numbers between the three Ising phases is a matter of choice of the coordinate system, and therefore the CDW-Ising phase is entitled to host appropriate form of zero modes. We further observe that in the Kitaev-chain the renormalization group flow can be cast into a geometric progression of a properly identified parameter. We show that this new parameter is actually the size of the (Majorana) zero modes.

Quantum phase transitions in the S=(1)/(2) distorted diamond chain

NASA Astrophysics Data System (ADS)

Li, Yan-Chao; Li, Shu-Shen

2008-11-01

By means of the second derivative of the ground-state and first-excited energy, the quantum phase transitions (QPTs) for the distorted diamond chain (DDC) with ferromagnetic and antiferromagnetic frustrated interactions and the trimerized case are investigated, respectively. Our results show the plentiful quantum phases owing to the spin interaction competitions in the model. Meanwhile, by using the transfer-matrix renormalization-group technique, we study the two-site thermal entanglement of the DDC model in the thermodynamic limit for a further understanding of the QPTs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodrigues, Davi C.; Piattella, Oliver F.; Chauvineau, Bertrand, E-mail: davi.rodrigues@cosmo-ufes.org, E-mail: Bertrand.Chauvineau@oca.eu, E-mail: oliver.piattella@pq.cnpq.br

We show that Renormalization Group extensions of the Einstein-Hilbert action for large scale physics are not, in general, a particular case of standard Scalar-Tensor (ST) gravity. We present a new class of ST actions, in which the potential is not necessarily fixed at the action level, and show that this extended ST theory formally contains the Renormalization Group case. We also propose here a Renormalization Group scale setting identification that is explicitly covariant and valid for arbitrary relativistic fluids.

Operator evolution for ab initio electric dipole transitions of 4He

DOE PAGES

Schuster, Micah D.; Quaglioni, Sofia; Johnson, Calvin W.; ...

2015-07-24

A goal of nuclear theory is to make quantitative predictions of low-energy nuclear observables starting from accurate microscopic internucleon forces. A major element of such an effort is applying unitary transformations to soften the nuclear Hamiltonian and hence accelerate the convergence of ab initio calculations as a function of the model space size. The consistent simultaneous transformation of external operators, however, has been overlooked in applications of the theory, particularly for nonscalar transitions. We study the evolution of the electric dipole operator in the framework of the similarity renormalization group method and apply the renormalized matrix elements to the calculationmore » of the 4He total photoabsorption cross section and electric dipole polarizability. All observables are calculated within the ab initio no-core shell model. Furthermore, we find that, although seemingly small, the effects of evolved operators on the photoabsorption cross section are comparable in magnitude to the correction produced by including the chiral three-nucleon force and cannot be neglected.« less

Tensor network states and algorithms in the presence of a global SU(2) symmetry

NASA Astrophysics Data System (ADS)

Singh, Sukhwinder; Vidal, Guifre

2012-11-01

The benefits of exploiting the presence of symmetries in tensor network algorithms have been extensively demonstrated in the context of matrix product states (MPSs). These include the ability to select a specific symmetry sector (e.g., with a given particle number or spin), to ensure the exact preservation of total charge, and to significantly reduce computational costs. Compared to the case of a generic tensor network, the practical implementation of symmetries in the MPS is simplified by the fact that tensors only have three indices (they are trivalent, just as the Clebsch-Gordan coefficients of the symmetry group) and are organized as a one-dimensional array of tensors, without closed loops. Instead, a more complex tensor network, one where tensors have a larger number of indices and/or a more elaborate network structure, requires a more general treatment. In two recent papers, namely, (i) [Singh, Pfeifer, and Vidal, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.050301 82, 050301 (2010)] and (ii) [Singh, Pfeifer, and Vidal, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.83.115125 83, 115125 (2011)], we described how to incorporate a global internal symmetry into a generic tensor network algorithm based on decomposing and manipulating tensors that are invariant under the symmetry. In (i) we considered a generic symmetry group G that is compact, completely reducible, and multiplicity free, acting as a global internal symmetry. Then, in (ii) we described the implementation of Abelian group symmetries in much more detail, considering a U(1) symmetry (e.g., conservation of global particle number) as a concrete example. In this paper, we describe the implementation of non-Abelian group symmetries in great detail. For concreteness, we consider an SU(2) symmetry (e.g., conservation of global quantum spin). Our formalism can be readily extended to more exotic symmetries associated with conservation of total fermionic or anyonic charge. As a practical demonstration, we describe the SU(2)-invariant version of the multiscale entanglement renormalization ansatz and apply it to study the low-energy spectrum of a quantum spin chain with a global SU(2) symmetry.

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F.; Ochsenfeld, Christian

2018-05-01

We present efficient methods to calculate beyond random phase approximation (RPA) correlation energies for molecular systems with up to 500 atoms. To reduce the computational cost, we employ the resolution-of-the-identity and a double-Laplace transform of the non-interacting polarization propagator in conjunction with an atomic orbital formalism. Further improvements are achieved using integral screening and the introduction of Cholesky decomposed densities. Our methods are applicable to the dielectric matrix formalism of RPA including second-order screened exchange (RPA-SOSEX), the RPA electron-hole time-dependent Hartree-Fock (RPA-eh-TDHF) approximation, and RPA renormalized perturbation theory using an approximate exchange kernel (RPA-AXK). We give an application of our methodology by presenting RPA-SOSEX benchmark results for the L7 test set of large, dispersion dominated molecules, yielding a mean absolute error below 1 kcal/mol. The present work enables calculating beyond RPA correlation energies for significantly larger molecules than possible to date, thereby extending the applicability of these methods to a wider range of chemical systems.

Threshold and flavor effects in the renormalization group equations of the MSSM: Dimensionless couplings

NASA Astrophysics Data System (ADS)

Box, Andrew D.; Tata, Xerxes

2008-03-01

In a theory with broken supersymmetry, gaugino couplings renormalize differently from gauge couplings, as do higgsino couplings from Higgs boson couplings. As a result, we expect the gauge (Higgs boson) couplings and the corresponding gaugino (higgsino) couplings to evolve to different values under renormalization group evolution. We reexamine the renormalization group equations (RGEs) for these couplings in the minimal supersymmetric standard model (MSSM). To include threshold effects, we calculate the β functions using a sequence of (nonsupersymmetric) effective theories with heavy particles decoupled at the scale of their mass. We find that the difference between the SM couplings and their SUSY cousins that is ignored in the literature may be larger than two-loop effects which are included, and further that renormalization group evolution induces a nontrivial flavor structure in gaugino interactions. We present here the coupled set of RGEs for these dimensionless gauge and Yukawa-type couplings. The RGEs for the dimensionful soft-supersymmetry-breaking parameters of the MSSM will be presented in a companion paper.

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2016-05-28

We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller–Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-ζ quality. We find that the singlet-triplet splittings (Δ{sub ST}) of the naphthyne isomers strongly depend onmore » the equilibrium structures. For a consistent set of geometries, the Δ{sub ST} values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples.« less

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

NASA Astrophysics Data System (ADS)

Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Evangelista, Francesco A.

2017-08-01

We propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree-Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

Turbulent compressible fluid: Renormalization group analysis, scaling regimes, and anomalous scaling of advected scalar fields

NASA Astrophysics Data System (ADS)

Antonov, N. V.; Gulitskiy, N. M.; Kostenko, M. M.; Lučivjanský, T.

2017-03-01

We study a model of fully developed turbulence of a compressible fluid, based on the stochastic Navier-Stokes equation, by means of the field-theoretic renormalization group. In this approach, scaling properties are related to the fixed points of the renormalization group equations. Previous analysis of this model near the real-world space dimension 3 identified a scaling regime [N. V. Antonov et al., Theor. Math. Phys. 110, 305 (1997), 10.1007/BF02630456]. The aim of the present paper is to explore the existence of additional regimes, which could not be found using the direct perturbative approach of the previous work, and to analyze the crossover between different regimes. It seems possible to determine them near the special value of space dimension 4 in the framework of double y and ɛ expansion, where y is the exponent associated with the random force and ɛ =4 -d is the deviation from the space dimension 4. Our calculations show that there exists an additional fixed point that governs scaling behavior. Turbulent advection of a passive scalar (density) field by this velocity ensemble is considered as well. We demonstrate that various correlation functions of the scalar field exhibit anomalous scaling behavior in the inertial-convective range. The corresponding anomalous exponents, identified as scaling dimensions of certain composite fields, can be systematically calculated as a series in y and ɛ . All calculations are performed in the leading one-loop approximation.

Nonperturbative renormalization group study of the stochastic Navier-Stokes equation.

PubMed

Mejía-Monasterio, Carlos; Muratore-Ginanneschi, Paolo

2012-07-01

We study the renormalization group flow of the average action of the stochastic Navier-Stokes equation with power-law forcing. Using Galilean invariance, we introduce a nonperturbative approximation adapted to the zero-frequency sector of the theory in the parametric range of the Hölder exponent 4-2ε of the forcing where real-space local interactions are relevant. In any spatial dimension d, we observe the convergence of the resulting renormalization group flow to a unique fixed point which yields a kinetic energy spectrum scaling in agreement with canonical dimension analysis. Kolmogorov's -5/3 law is, thus, recovered for ε = 2 as also predicted by perturbative renormalization. At variance with the perturbative prediction, the -5/3 law emerges in the presence of a saturation in the ε dependence of the scaling dimension of the eddy diffusivity at ε = 3/2 when, according to perturbative renormalization, the velocity field becomes infrared relevant.

Uni10: an open-source library for tensor network algorithms

NASA Astrophysics Data System (ADS)

Kao, Ying-Jer; Hsieh, Yun-Da; Chen, Pochung

2015-09-01

We present an object-oriented open-source library for developing tensor network algorithms written in C++ called Uni10. With Uni10, users can build a symmetric tensor from a collection of bonds, while the bonds are constructed from a list of quantum numbers associated with different quantum states. It is easy to label and permute the indices of the tensors and access a block associated with a particular quantum number. Furthermore a network class is used to describe arbitrary tensor network structure and to perform network contractions efficiently. We give an overview of the basic structure of the library and the hierarchy of the classes. We present examples of the construction of a spin-1 Heisenberg Hamiltonian and the implementation of the tensor renormalization group algorithm to illustrate the basic usage of the library. The library described here is particularly well suited to explore and fast prototype novel tensor network algorithms and to implement highly efficient codes for existing algorithms.

Renormalization-group theory of plasma microturbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carati, D.; Chriaa, K.; Balescu, R.

1994-08-01

The dynamical renormalization-group methods are applied to the gyrokinetic equation describing drift-wave turbulence in plasmas. As in both magnetohydrodynamic and neutral turbulence, small-scale fluctuations appear to act as effective dissipative processes on large-scale phenomena. A linear renormalized gyrokinetic equation is derived. No artificial forcing is introduced into the equations and all the renormalized corrections are expressed in terms of the fluctuating electric potential. The link with the quasilinear limit and the direct interaction approximation is investigated. Simple analytical expressions for the anomalous transport coefficients are derived by using the linear renormalized gyrokinetic equation. Examples show that both quasilinear and Bohmmore » scalings can be recovered depending on the spectral amplitude of the electric potential fluctuations.« less

Algorithms for tensor network renormalization

NASA Astrophysics Data System (ADS)

Evenbly, G.

2017-01-01

We discuss in detail algorithms for implementing tensor network renormalization (TNR) for the study of classical statistical and quantum many-body systems. First, we recall established techniques for how the partition function of a 2 D classical many-body system or the Euclidean path integral of a 1 D quantum system can be represented as a network of tensors, before describing how TNR can be implemented to efficiently contract the network via a sequence of coarse-graining transformations. The efficacy of the TNR approach is then benchmarked for the 2 D classical statistical and 1 D quantum Ising models; in particular the ability of TNR to maintain a high level of accuracy over sustained coarse-graining transformations, even at a critical point, is demonstrated.

Two-loop renormalization of quantum gravity simplified

NASA Astrophysics Data System (ADS)

Bern, Zvi; Chi, Huan-Hang; Dixon, Lance; Edison, Alex

2017-02-01

The coefficient of the dimensionally regularized two-loop R3 divergence of (nonsupersymmetric) gravity theories has recently been shown to change when nondynamical three-forms are added to the theory, or when a pseudoscalar is replaced by the antisymmetric two-form field to which it is dual. This phenomenon involves evanescent operators, whose matrix elements vanish in four dimensions, including the Gauss-Bonnet operator which is also connected to the trace anomaly. On the other hand, these effects appear to have no physical consequences for renormalized scattering processes. In particular, the dependence of the two-loop four-graviton scattering amplitude on the renormalization scale is simple. We explain this result for any minimally-coupled massless gravity theory with renormalizable matter interactions by using unitarity cuts in four dimensions and never invoking evanescent operators.

Renormalization-group theory for the eddy viscosity in subgrid modeling

NASA Technical Reports Server (NTRS)

Zhou, YE; Vahala, George; Hossain, Murshed

1988-01-01

Renormalization-group theory is applied to incompressible three-dimensional Navier-Stokes turbulence so as to eliminate unresolvable small scales. The renormalized Navier-Stokes equation now includes a triple nonlinearity with the eddy viscosity exhibiting a mild cusp behavior, in qualitative agreement with the test-field model results of Kraichnan. For the cusp behavior to arise, not only is the triple nonlinearity necessary but the effects of pressure must be incorporated in the triple term. The renormalized eddy viscosity will not exhibit a cusp behavior if it is assumed that a spectral gap exists between the large and small scales.

Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs

NASA Astrophysics Data System (ADS)

Tutchton, Roxanne; Marchbanks, Christopher; Wu, Zhigang

2018-05-01

The phonon-induced renormalization of electronic band structures is investigated through first-principles calculations based on the density functional perturbation theory for nine materials with various crystal symmetries. Our results demonstrate that the magnitude of the zero-point renormalization (ZPR) of the electronic band structure is dependent on both crystal structure and material composition. We have performed analysis of the electron-phonon-coupling-induced renormalization for two silicon (Si) allotropes, three carbon (C) allotropes, and four boron nitride (BN) polymorphs. Phonon dispersions of each material were computed, and our analysis indicates that materials with optical phonons at higher maximum frequencies, such as graphite and hexagonal BN, have larger absolute ZPRs, with the exception of graphene, which has a considerably smaller ZPR despite having phonon frequencies in the same range as graphite. Depending on the structure and material, renormalizations can be comparable to the GW many-body corrections to Kohn-Sham eigenenergies and, thus, need to be considered in electronic structure calculations. The temperature dependence of the renormalizations is also considered, and in all materials, the eigenenergy renormalization at the band gap and around the Fermi level increases with increasing temperature.

Impact of saturation on the polariton renormalization in III-nitride based planar microcavities

NASA Astrophysics Data System (ADS)

Rossbach, Georg; Levrat, Jacques; Feltin, Eric; Carlin, Jean-François; Butté, Raphaël; Grandjean, Nicolas

2013-10-01

It has been widely observed that an increasing carrier density in a strongly coupled semiconductor microcavity (MC) alters the dispersion of cavity polaritons, below and above the condensation threshold. The interacting nature of cavity polaritons stems from their excitonic fraction being intrinsically subject to Coulomb interactions and the Pauli-blocking principle at high carrier densities. By means of injection-dependent photoluminescence studies performed nonresonantly on a GaN-based MC at various temperatures, it is shown that already below the condensation threshold saturation effects generally dominate over any energy variation in the excitonic resonance. This observation is in sharp contrast to the usually assumed picture in strongly coupled semiconductor MCs, where the impact of saturation is widely neglected. These experimental findings are confirmed by tracking the exciton emission properties of the bare MC active medium and those of a high-quality single GaN quantum well up to the Mott density. The systematic investigation of renormalization up to the polariton condensation threshold as a function of lattice temperature and exciton-cavity photon detuning is strongly hampered by photonic disorder. However, when overcoming the latter by averaging over a larger spot size, a behavior in agreement with a saturation-dominated polariton renormalization is revealed. Finally, a comparison with other inorganic material systems suggests that for correctly reproducing polariton renormalization, exciton saturation effects should be taken into account systematically.

Continuum limit of Bk from 2+1 flavor domain wall QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soni, A.; T. Izubuchi, et al.

2011-07-01

We determine the neutral kaon mixing matrix element B{sub K} in the continuum limit with 2+1 flavors of domain wall fermions, using the Iwasaki gauge action at two different lattice spacings. These lattice fermions have near exact chiral symmetry and therefore avoid artificial lattice operator mixing. We introduce a significant improvement to the conventional nonperturbative renormalization (NPR) method in which the bare matrix elements are renormalized nonperturbatively in the regularization invariant momentum scheme (RI-MOM) and are then converted into the MS{sup -} scheme using continuum perturbation theory. In addition to RI-MOM, we introduce and implement four nonexceptional intermediate momentum schemesmore » that suppress infrared nonperturbative uncertainties in the renormalization procedure. We compute the conversion factors relating the matrix elements in this family of regularization invariant symmetric momentum schemes (RI-SMOM) and MS{sup -} at one-loop order. Comparison of the results obtained using these different intermediate schemes allows for a more reliable estimate of the unknown higher-order contributions and hence for a correspondingly more robust estimate of the systematic error. We also apply a recently proposed approach in which twisted boundary conditions are used to control the Symanzik expansion for off-shell vertex functions leading to a better control of the renormalization in the continuum limit. We control chiral extrapolation errors by considering both the next-to-leading order SU(2) chiral effective theory, and an analytic mass expansion. We obtain B{sub K}{sup MS{sup -}} (3 GeV) = 0.529(5){sub stat}(15){sub {chi}}(2){sub FV}(11){sub NPR}. This corresponds to B{sup -}{sub K}{sup RGI{sup -}} = 0.749(7){sub stat}(21){sub {chi}}(3){sub FV}(15){sub NPR}. Adding all sources of error in quadrature, we obtain B{sup -}{sub K}{sup RGI{sup -}} = 0.749(27){sub combined}, with an overall combined error of 3.6%.« less

Renormalization group independence of Cosmological Attractors

NASA Astrophysics Data System (ADS)

Fumagalli, Jacopo

2017-06-01

The large class of inflationary models known as α- and ξ-attractors gives identical cosmological predictions at tree level (at leading order in inverse power of the number of efolds). Working with the renormalization group improved action, we show that these predictions are robust under quantum corrections. This means that for all the models considered the inflationary parameters (ns , r) are (nearly) independent on the Renormalization Group flow. The result follows once the field dependence of the renormalization scale, fixed by demanding the leading log correction to vanish, satisfies a quite generic condition. In Higgs inflation (which is a particular ξ-attractor) this is indeed the case; in the more general attractor models this is still ensured by the renormalizability of the theory in the effective field theory sense.

Superconformal quantum field theory in curved spacetime

NASA Astrophysics Data System (ADS)

de Medeiros, Paul; Hollands, Stefan

2013-09-01

By conformally coupling vector and hyper multiplets in Minkowski space, we obtain a class of field theories with extended rigid conformal supersymmetry on any Lorentzian 4-manifold admitting twistor spinors. We construct the conformal symmetry superalgebras which describe classical symmetries of these theories and derive an appropriate BRST operator in curved spacetime. In the process, we elucidate the general framework of cohomological algebra which underpins the construction. We then consider the corresponding perturbative quantum field theories. In particular, we examine the conditions necessary for conformal supersymmetries to be preserved at the quantum level, i.e. when the BRST operator commutes with the perturbatively defined S-matrix, which ensures superconformal invariance of amplitudes. To this end, we prescribe a renormalization scheme for time-ordered products that enter the perturbative S-matrix and show that such products obey certain Ward identities in curved spacetime. These identities allow us to recast the problem in terms of the cohomology of the BRST operator. Through a careful analysis of this cohomology, and of the renormalization group in curved spacetime, we establish precise criteria which ensure that all conformal supersymmetries are preserved at the quantum level. As a by-product, we provide a rigorous proof that the beta-function for such theories is one-loop exact. We also briefly discuss the construction of chiral rings and the role of non-perturbative effects in curved spacetime.

Computation of the soft anomalous dimension matrix in coordinate space

NASA Astrophysics Data System (ADS)

Mitov, Alexander; Sterman, George; Sung, Ilmo

2010-08-01

We complete the coordinate space calculation of the three-parton correlation in the two-loop massive soft anomalous dimension matrix. The full answer agrees with the result found previously by a different approach. The coordinate space treatment of renormalized two-loop gluon exchange diagrams exhibits their color symmetries in a transparent fashion. We compare coordinate space calculations of the soft anomalous dimension matrix with massive and massless eikonal lines and examine its nonuniform limit at absolute threshold.

A GPU-based large-scale Monte Carlo simulation method for systems with long-range interactions

NASA Astrophysics Data System (ADS)

Liang, Yihao; Xing, Xiangjun; Li, Yaohang

2017-06-01

In this work we present an efficient implementation of Canonical Monte Carlo simulation for Coulomb many body systems on graphics processing units (GPU). Our method takes advantage of the GPU Single Instruction, Multiple Data (SIMD) architectures, and adopts the sequential updating scheme of Metropolis algorithm. It makes no approximation in the computation of energy, and reaches a remarkable 440-fold speedup, compared with the serial implementation on CPU. We further use this method to simulate primitive model electrolytes, and measure very precisely all ion-ion pair correlation functions at high concentrations. From these data, we extract the renormalized Debye length, renormalized valences of constituent ions, and renormalized dielectric constants. These results demonstrate unequivocally physics beyond the classical Poisson-Boltzmann theory.

Advancing X-ray scattering metrology using inverse genetic algorithms.

PubMed

Hannon, Adam F; Sunday, Daniel F; Windover, Donald; Kline, R Joseph

2016-01-01

We compare the speed and effectiveness of two genetic optimization algorithms to the results of statistical sampling via a Markov chain Monte Carlo algorithm to find which is the most robust method for determining real space structure in periodic gratings measured using critical dimension small angle X-ray scattering. Both a covariance matrix adaptation evolutionary strategy and differential evolution algorithm are implemented and compared using various objective functions. The algorithms and objective functions are used to minimize differences between diffraction simulations and measured diffraction data. These simulations are parameterized with an electron density model known to roughly correspond to the real space structure of our nanogratings. The study shows that for X-ray scattering data, the covariance matrix adaptation coupled with a mean-absolute error log objective function is the most efficient combination of algorithm and goodness of fit criterion for finding structures with little foreknowledge about the underlying fine scale structure features of the nanograting.

Analytical and numerical studies of Bose-Fermi mixtures in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Dehkharghani, A. S.; Bellotti, F. F.; Zinner, N. T.

2017-07-01

In this paper we study a mixed system of bosons and fermions with up to six particles in total. All particles are assumed to have the same mass. The two-body interactions are repulsive and are assumed to have equal strength in both the Bose-Bose and the Fermi-Boson channels. The particles are confined externally by a harmonic oscillator one-body potential. For the case of four particles, two identical fermions and two identical bosons, we focus on the strongly interacting regime and analyze the system using both an analytical approach and density matrix renormalization group calculations using a discrete version of the underlying continuum Hamiltonian. This provides us with insight into both the ground state and the manifold of excited states that are almost degenerate for large interaction strength. Our results show great variation in the density profiles for bosons and fermions in different states for strongly interacting mixtures. By moving to slightly larger systems, we find that the ground state of balanced mixtures of four to six particles tends to separate bosons and fermions for strong (repulsive) interactions. On the other hand, in imbalanced Bose-Fermi mixtures we find pronounced odd-even effects in systems of five particles. These few-body results suggest that question of phase separation in one-dimensional confined mixtures are very sensitive to system composition, both for the ground state and the excited states.

Surface Snow Density of East Antarctica Derived from In-Situ Observations

NASA Astrophysics Data System (ADS)

Tian, Y.; Zhang, S.; Du, W.; Chen, J.; Xie, H.; Tong, X.; Li, R.

2018-04-01

Models based on physical principles or semi-empirical parameterizations have used to compute the firn density, which is essential for the study of surface processes in the Antarctic ice sheet. However, parameterization of surface snow density is often challenged by the description of detailed local characterization. In this study we propose to generate a surface density map for East Antarctica from all the filed observations that are available. Considering that the observations are non-uniformly distributed around East Antarctica, obtained by different methods, and temporally inhomogeneous, the field observations are used to establish an initial density map with a grid size of 30 × 30 km2 in which the observations are averaged at a temporal scale of five years. We then construct an observation matrix with its columns as the map grids and rows as the temporal scale. If a site has an unknown density value for a period, we will set it to 0 in the matrix. In order to construct the main spatial and temple information of surface snow density matrix we adopt Empirical Orthogonal Function (EOF) method to decompose the observation matrix and only take first several lower-order modes, because these modes already contain most information of the observation matrix. However, there are a lot of zeros in the matrix and we solve it by using matrix completion algorithm, and then we derive the time series of surface snow density at each observation site. Finally, we can obtain the surface snow density by multiplying the modes interpolated by kriging with the corresponding amplitude of the modes. Comparative analysis have done between our surface snow density map and model results. The above details will be introduced in the paper.

Continuous fiber ceramic matrix composites for heat engine components

NASA Technical Reports Server (NTRS)

Tripp, David E.

1988-01-01

High strength at elevated temperatures, low density, resistance to wear, and abundance of nonstrategic raw materials make structural ceramics attractive for advanced heat engine applications. Unfortunately, ceramics have a low fracture toughness and fail catastrophically because of overload, impact, and contact stresses. Ceramic matrix composites provide the means to achieve improved fracture toughness while retaining desirable characteristics, such as high strength and low density. Materials scientists and engineers are trying to develop the ideal fibers and matrices to achieve the optimum ceramic matrix composite properties. A need exists for the development of failure models for the design of ceramic matrix composite heat engine components. Phenomenological failure models are currently the most frequently used in industry, but they are deterministic and do not adequately describe ceramic matrix composite behavior. Semi-empirical models were proposed, which relate the failure of notched composite laminates to the stress a characteristic distance away from the notch. Shear lag models describe composite failure modes at the micromechanics level. The enhanced matrix cracking stress occurs at the same applied stress level predicted by the two models of steady state cracking. Finally, statistical models take into consideration the distribution in composite failure strength. The intent is to develop these models into computer algorithms for the failure analysis of ceramic matrix composites under monotonically increasing loads. The algorithms will be included in a postprocessor to general purpose finite element programs.

Optical phonon effect in quasi-one-dimensional semiconductor quantum wires: Band-gap renormalization

NASA Astrophysics Data System (ADS)

Dan, Nguyen Trung; Bechstedt, F.

1996-02-01

We present theoretical studies of dynamical screening in quasi-one-dimensional semiconductor quantum wires including electron-electron and electron-LO-phonon interactions. Within the random-phase approximation we obtain analytical expressions for screened interaction potentials. These expressions can be used to calculate the band-gap renormalization of quantum wires, which depends on the free-carrier density and temperature. We find that the optical phonon interaction effect plays a significant role in band-gap renormalization of quantum wires. The numerical results are compared with some recent experiment measurements as well as available theories.

Emergence of criticality in the transportation passenger flow: scaling and renormalization in the Seoul bus system.

PubMed

Goh, Segun; Lee, Keumsook; Choi, Moo Young; Fortin, Jean-Yves

2014-01-01

Social systems have recently attracted much attention, with attempts to understand social behavior with the aid of statistical mechanics applied to complex systems. Collective properties of such systems emerge from couplings between components, for example, individual persons, transportation nodes such as airports or subway stations, and administrative districts. Among various collective properties, criticality is known as a characteristic property of a complex system, which helps the systems to respond flexibly to external perturbations. This work considers the criticality of the urban transportation system entailed in the massive smart card data on the Seoul transportation network. Analyzing the passenger flow on the Seoul bus system during one week, we find explicit power-law correlations in the system, that is, power-law behavior of the strength correlation function of bus stops and verify scale invariance of the strength fluctuations. Such criticality is probed by means of the scaling and renormalization analysis of the modified gravity model applied to the system. Here a group of nearby (bare) bus stops are transformed into a (renormalized) "block stop" and the scaling relations of the network density turn out to be closely related to the fractal dimensions of the system, revealing the underlying structure. Specifically, the resulting renormalized values of the gravity exponent and of the Hill coefficient give a good description of the Seoul bus system: The former measures the characteristic dimensionality of the network whereas the latter reflects the coupling between distinct transportation modes. It is thus demonstrated that such ideas of physics as scaling and renormalization can be applied successfully to social phenomena exemplified by the passenger flow.

Emergence of Criticality in the Transportation Passenger Flow: Scaling and Renormalization in the Seoul Bus System

PubMed Central

Goh, Segun; Lee, Keumsook; Choi, MooYoung; Fortin, Jean-Yves

2014-01-01

Social systems have recently attracted much attention, with attempts to understand social behavior with the aid of statistical mechanics applied to complex systems. Collective properties of such systems emerge from couplings between components, for example, individual persons, transportation nodes such as airports or subway stations, and administrative districts. Among various collective properties, criticality is known as a characteristic property of a complex system, which helps the systems to respond flexibly to external perturbations. This work considers the criticality of the urban transportation system entailed in the massive smart card data on the Seoul transportation network. Analyzing the passenger flow on the Seoul bus system during one week, we find explicit power-law correlations in the system, that is, power-law behavior of the strength correlation function of bus stops and verify scale invariance of the strength fluctuations. Such criticality is probed by means of the scaling and renormalization analysis of the modified gravity model applied to the system. Here a group of nearby (bare) bus stops are transformed into a (renormalized) “block stop” and the scaling relations of the network density turn out to be closely related to the fractal dimensions of the system, revealing the underlying structure. Specifically, the resulting renormalized values of the gravity exponent and of the Hill coefficient give a good description of the Seoul bus system: The former measures the characteristic dimensionality of the network whereas the latter reflects the coupling between distinct transportation modes. It is thus demonstrated that such ideas of physics as scaling and renormalization can be applied successfully to social phenomena exemplified by the passenger flow. PMID:24599221

Geometry of the theory space in the exact renormalization group formalism

NASA Astrophysics Data System (ADS)

Pagani, C.; Sonoda, H.

2018-01-01

We consider the theory space as a manifold whose coordinates are given by the couplings appearing in the Wilson action. We discuss how to introduce connections on this theory space. A particularly intriguing connection can be defined directly from the solution of the exact renormalization group (ERG) equation. We advocate a geometric viewpoint that lets us define straightforwardly physically relevant quantities invariant under the changes of a renormalization scheme.

Heavy and Light Quarks with Lattice Chiral Fermions

NASA Astrophysics Data System (ADS)

Liu, K. F.; Dong, S. J.

The feasibility of using lattice chiral fermions which are free of O(a) errors for both the heavy and light quarks is examined. The fact that the effective quark propagators in these fermions have the same form as that in the continuum with the quark mass being only an additive parameter to a chirally symmetric anti-Hermitian Dirac operator is highlighted. This implies that there is no distinction between the heavy and light quarks and no mass dependent tuning of the action or operators as long as the discretization error O(m2a2) is negligible. Using the overlap fermion, we find that the O(m2a2) (and O(ma2)) errors in the dispersion relations of the pseudoscalar and vector mesons and the renormalization of the axial-vector current and scalar density are small. This suggests that the applicable range of ma may be extended to ~0.56 with only 5% error, which is a factor of ~2.4 larger than the corresponding range of the improved Wilson action. We show that the generalized Gell-Mann-Oakes-Renner relation with unequal masses can be utilized to determine the finite ma corrections in the renormalization of the matrix elements for the heavy-light decay constants and semileptonic decay constants of the B/D meson.

Renormalization group contraction of tensor networks in three dimensions

NASA Astrophysics Data System (ADS)

García-Sáez, Artur; Latorre, José I.

2013-02-01

We present a new strategy for contracting tensor networks in arbitrary geometries. This method is designed to follow as strictly as possible the renormalization group philosophy, by first contracting tensors in an exact way and, then, performing a controlled truncation of the resulting tensor. We benchmark this approximation procedure in two dimensions against an exact contraction. We then apply the same idea to a three-dimensional quantum system. The underlying rational for emphasizing the exact coarse graining renormalization group step prior to truncation is related to monogamy of entanglement.

Effective-field renormalization-group method for Ising systems

NASA Astrophysics Data System (ADS)

Fittipaldi, I. P.; De Albuquerque, D. F.

1992-02-01

A new applicable effective-field renormalization-group (ERFG) scheme for computing critical properties of Ising spins systems is proposed and used to study the phase diagrams of a quenched bond-mixed spin Ising model on square and Kagomé lattices. The present EFRG approach yields results which improves substantially on those obtained from standard mean-field renormalization-group (MFRG) method. In particular, it is shown that the EFRG scheme correctly distinguishes the geometry of the lattice structure even when working with the smallest possible clusters, namely N'=1 and N=2.

Critical behavior of the quantum spin- {1}/{2} anisotropic Heisenberg model

NASA Astrophysics Data System (ADS)

Sousa, J. Ricardo de

A two-step renormalization group approach - a decimation followed by an effective field renormalization group (EFRG) - is proposed in this work to study the critical behavior of the quantum spin- {1}/{2} anisotropic Heisenberg model. The new method is illustrated by employing approximations in which clusters with one, two and three spins are used. The values of the critical parameter and critical exponent, in two- and three-dimensional lattices, for the Ising and isotropic Heisenberg limits are calculated and compared with other renormalization group approaches and exact (or series) results.

An extended approach for computing the critical properties in the two-and three-dimensional lattices within the effective-field renormalization group method

NASA Astrophysics Data System (ADS)

de Albuquerque, Douglas F.; Santos-Silva, Edimilson; Moreno, N. O.

2009-10-01

In this letter we employing the effective-field renormalization group (EFRG) to study the Ising model with nearest neighbors to obtain the reduced critical temperature and exponents ν for bi- and three-dimensional lattices by increasing cluster scheme by extending recent works. The technique follows up the same strategy of the mean field renormalization group (MFRG) by introducing an alternative way for constructing classical effective-field equations of state takes on rigorous Ising spin identities.

Two-loop renormalization of quantum gravity simplified

DOE PAGES

Bern, Zvi; Chi, Huan -Hang; Dixon, Lance; ...

2017-02-22

The coefficient of the dimensionally regularized two-loop R 3 divergence of (nonsupersymmetric) gravity theories has recently been shown to change when nondynamical three-forms are added to the theory, or when a pseudoscalar is replaced by the antisymmetric two-form field to which it is dual. This phenomenon involves evanescent operators, whose matrix elements vanish in four dimensions, including the Gauss-Bonnet operator which is also connected to the trace anomaly. On the other hand, these effects appear to have no physical consequences for renormalized scattering processes. In particular, the dependence of the two-loop four-graviton scattering amplitude on the renormalization scale is simple.more » As a result, we explain this result for any minimally-coupled massless gravity theory with renormalizable matter interactions by using unitarity cuts in four dimensions and never invoking evanescent operators.« less

Renormalization of concurrence: The application of the quantum renormalization group to quantum-information systems

NASA Astrophysics Data System (ADS)

Kargarian, M.; Jafari, R.; Langari, A.

2007-12-01

We have combined the idea of renormalization group and quantum-information theory. We have shown how the entanglement or concurrence evolve as the size of the system becomes large, i.e., the finite size scaling is obtained. Moreover, we introduce how the renormalization-group approach can be implemented to obtain the quantum-information properties of a many-body system. We have obtained the concurrence as a measure of entanglement, its derivatives and their scaling behavior versus the size of system for the one-dimensional Ising model in transverse field. We have found that the derivative of concurrence between two blocks each containing half of the system size diverges at the critical point with the exponent, which is directly associated with the divergence of the correlation length.

Quantitative (31)P NMR spectroscopy and (1)H MRI measurements of bone mineral and matrix density differentiate metabolic bone diseases in rat models.

PubMed

Cao, Haihui; Nazarian, Ara; Ackerman, Jerome L; Snyder, Brian D; Rosenberg, Andrew E; Nazarian, Rosalynn M; Hrovat, Mirko I; Dai, Guangping; Mintzopoulos, Dionyssios; Wu, Yaotang

2010-06-01

In this study, bone mineral density (BMD) of normal (CON), ovariectomized (OVX), and partially nephrectomized (NFR) rats was measured by (31)P NMR spectroscopy; bone matrix density was measured by (1)H water- and fat-suppressed projection imaging (WASPI); and the extent of bone mineralization (EBM) was obtained by the ratio of BMD/bone matrix density. The capability of these MR methods to distinguish the bone composition of the CON, OVX, and NFR groups was evaluated against chemical analysis (gravimetry). For cortical bone specimens, BMD of the CON and OVX groups was not significantly different; BMD of the NFR group was 22.1% (by (31)P NMR) and 17.5% (by gravimetry) lower than CON. For trabecular bone specimens, BMD of the OVX group was 40.5% (by (31)P NMR) and 24.6% (by gravimetry) lower than CON; BMD of the NFR group was 26.8% (by (31)P NMR) and 21.5% (by gravimetry) lower than CON. No significant change of cortical bone matrix density between CON and OVX was observed by WASPI or gravimetry; NFR cortical bone matrix density was 10.3% (by WASPI) and 13.9% (by gravimetry) lower than CON. OVX trabecular bone matrix density was 38.0% (by WASPI) and 30.8% (by gravimetry) lower than CON, while no significant change in NFR trabecular bone matrix density was observed by either method. The EBMs of OVX cortical and trabecular specimens were slightly higher than CON but not significantly different from CON. Importantly, EBMs of NFR cortical and trabecular specimens were 12.4% and 26.3% lower than CON by (31)P NMR/WASPI, respectively, and 4.0% and 11.9% lower by gravimetry. Histopathology showed evidence of osteoporosis in the OVX group and severe secondary hyperparathyroidism (renal osteodystrophy) in the NFR group. These results demonstrate that the combined (31)P NMR/WASPI method is capable of discerning the difference in EBM between animals with osteoporosis and those with impaired bone mineralization. Copyright 2010 Elsevier Inc. All rights reserved.

Matrix thermalization

NASA Astrophysics Data System (ADS)

Craps, Ben; Evnin, Oleg; Nguyen, Kévin

2017-02-01

Matrix quantum mechanics offers an attractive environment for discussing gravitational holography, in which both sides of the holographic duality are well-defined. Similarly to higher-dimensional implementations of holography, collapsing shell solutions in the gravitational bulk correspond in this setting to thermalization processes in the dual quantum mechanical theory. We construct an explicit, fully nonlinear supergravity solution describing a generic collapsing dilaton shell, specify the holographic renormalization prescriptions necessary for computing the relevant boundary observables, and apply them to evaluating thermalizing two-point correlation functions in the dual matrix theory.

The quantum-field renormalization group in the problem of a growing phase boundary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antonov, N.V.; Vasil`ev, A.N.

1995-09-01

Within the quantum-field renormalization-group approach we examine the stochastic equation discussed by S.I. Pavlik in describing a randomly growing phase boundary. We show that, in contrast to Pavlik`s assertion, the model is not multiplicatively renormalizable and that its consistent renormalization-group analysis requires introducing an infinite number of counterterms and the respective coupling constants ({open_quotes}charge{close_quotes}). An explicit calculation in the one-loop approximation shows that a two-dimensional surface of renormalization-group points exits in the infinite-dimensional charge space. If the surface contains an infrared stability region, the problem allows for scaling with the nonuniversal critical dimensionalities of the height of the phase boundarymore » and time, {delta}{sub h} and {delta}{sub t}, which satisfy the exact relationship 2 {delta}{sub h}= {delta}{sub t} + d, where d is the dimensionality of the phase boundary. 23 refs., 1 tab.« less

Renormalization-group constraints on Yukawa alignment in multi-Higgs-doublet models

NASA Astrophysics Data System (ADS)

Ferreira, P. M.; Lavoura, L.; Silva, João P.

2010-05-01

We write down the renormalization-group equations for the Yukawa-coupling matrices in a general multi-Higgs-doublet model. We then assume that the matrices of the Yukawa couplings of the various Higgs doublets to right-handed fermions of fixed quantum numbers are all proportional to each other. We demonstrate that, in the case of the two-Higgs-doublet model, this proportionality is preserved by the renormalization-group running only in the cases of the standard type-I, II, X, and Y models. We furthermore show that a similar result holds even when there are more than two Higgs doublets: the Yukawa-coupling matrices to fermions of a given electric charge remain proportional under the renormalization-group running if and only if there is a basis for the Higgs doublets in which all the fermions of a given electric charge couple to only one Higgs doublet.

Time-dependent spectral renormalization method

NASA Astrophysics Data System (ADS)

Cole, Justin T.; Musslimani, Ziad H.

2017-11-01

The spectral renormalization method was introduced by Ablowitz and Musslimani (2005) as an effective way to numerically compute (time-independent) bound states for certain nonlinear boundary value problems. In this paper, we extend those ideas to the time domain and introduce a time-dependent spectral renormalization method as a numerical means to simulate linear and nonlinear evolution equations. The essence of the method is to convert the underlying evolution equation from its partial or ordinary differential form (using Duhamel's principle) into an integral equation. The solution sought is then viewed as a fixed point in both space and time. The resulting integral equation is then numerically solved using a simple renormalized fixed-point iteration method. Convergence is achieved by introducing a time-dependent renormalization factor which is numerically computed from the physical properties of the governing evolution equation. The proposed method has the ability to incorporate physics into the simulations in the form of conservation laws or dissipation rates. This novel scheme is implemented on benchmark evolution equations: the classical nonlinear Schrödinger (NLS), integrable PT symmetric nonlocal NLS and the viscous Burgers' equations, each of which being a prototypical example of a conservative and dissipative dynamical system. Numerical implementation and algorithm performance are also discussed.

Functional renormalization group analysis of tensorial group field theories on Rd

NASA Astrophysics Data System (ADS)

Geloun, Joseph Ben; Martini, Riccardo; Oriti, Daniele

2016-07-01

Rank-d tensorial group field theories are quantum field theories (QFTs) defined on a group manifold G×d , which represent a nonlocal generalization of standard QFT and a candidate formalism for quantum gravity, since, when endowed with appropriate data, they can be interpreted as defining a field theoretic description of the fundamental building blocks of quantum spacetime. Their renormalization analysis is crucial both for establishing their consistency as quantum field theories and for studying the emergence of continuum spacetime and geometry from them. In this paper, we study the renormalization group flow of two simple classes of tensorial group field theories (TGFTs), defined for the group G =R for arbitrary rank, both without and with gauge invariance conditions, by means of functional renormalization group techniques. The issue of IR divergences is tackled by the definition of a proper thermodynamic limit for TGFTs. We map the phase diagram of such models, in a simple truncation, and identify both UV and IR fixed points of the RG flow. Encouragingly, for all the models we study, we find evidence for the existence of a phase transition of condensation type.

Complex Langevin simulation of a random matrix model at nonzero chemical potential

NASA Astrophysics Data System (ADS)

Bloch, J.; Glesaaen, J.; Verbaarschot, J. J. M.; Zafeiropoulos, S.

2018-03-01

In this paper we test the complex Langevin algorithm for numerical simulations of a random matrix model of QCD with a first order phase transition to a phase of finite baryon density. We observe that a naive implementation of the algorithm leads to phase quenched results, which were also derived analytically in this article. We test several fixes for the convergence issues of the algorithm, in particular the method of gauge cooling, the shifted representation, the deformation technique and reweighted complex Langevin, but only the latter method reproduces the correct analytical results in the region where the quark mass is inside the domain of the eigenvalues. In order to shed more light on the issues of the methods we also apply them to a similar random matrix model with a milder sign problem and no phase transition, and in that case gauge cooling solves the convergence problems as was shown before in the literature.

Dimensional regularization in position space and a Forest Formula for Epstein-Glaser renormalization

NASA Astrophysics Data System (ADS)

Dütsch, Michael; Fredenhagen, Klaus; Keller, Kai Johannes; Rejzner, Katarzyna

2014-12-01

We reformulate dimensional regularization as a regularization method in position space and show that it can be used to give a closed expression for the renormalized time-ordered products as solutions to the induction scheme of Epstein-Glaser. This closed expression, which we call the Epstein-Glaser Forest Formula, is analogous to Zimmermann's Forest Formula for BPH renormalization. For scalar fields, the resulting renormalization method is always applicable, we compute several examples. We also analyze the Hopf algebraic aspects of the combinatorics. Our starting point is the Main Theorem of Renormalization of Stora and Popineau and the arising renormalization group as originally defined by Stückelberg and Petermann.

Comparative interpretations of renormalization inversion technique for reconstructing unknown emissions from measured atmospheric concentrations

NASA Astrophysics Data System (ADS)

Singh, Sarvesh Kumar; Kumar, Pramod; Rani, Raj; Turbelin, Grégory

2017-04-01

The study highlights a theoretical comparison and various interpretations of a recent inversion technique, called renormalization, developed for the reconstruction of unknown tracer emissions from their measured concentrations. The comparative interpretations are presented in relation to the other inversion techniques based on principle of regularization, Bayesian, minimum norm, maximum entropy on mean, and model resolution optimization. It is shown that the renormalization technique can be interpreted in a similar manner to other techniques, with a practical choice of a priori information and error statistics, while eliminating the need of additional constraints. The study shows that the proposed weight matrix and weighted Gram matrix offer a suitable deterministic choice to the background error and measurement covariance matrices, respectively, in the absence of statistical knowledge about background and measurement errors. The technique is advantageous since it (i) utilizes weights representing a priori information apparent to the monitoring network, (ii) avoids dependence on background source estimates, (iii) improves on alternative choices for the error statistics, (iv) overcomes the colocalization problem in a natural manner, and (v) provides an optimally resolved source reconstruction. A comparative illustration of source retrieval is made by using the real measurements from a continuous point release conducted in Fusion Field Trials, Dugway Proving Ground, Utah.

Two-loop renormalization of the quark propagator in the light-cone gauge

NASA Astrophysics Data System (ADS)

Williams, James Daniel

The divergent parts of the five two-loop quark self- energy diagrams of quantum chromodynamics are evaluated in the noncovariant light-cone gauge. Most of the Feynman integrals are computed by means of the powerful matrix integration method, originally developed for the author's Master's thesis. From the results of the integrations, it is shown how to renormalize the quark mass and wave function in such a way that the effective quark propagator is rendered finite at two-loop order. The required counterterms turn out to be local functions of the quark momentum, due to cancellation of the nonlocal divergent parts of the two-loop integrals with equal and opposite contributions from one-loop counterterm subtraction diagrams. The final form of the counterterms is seen to be consistent with the renormalization framework proposed by Bassetto, Dalbosco, and Soldati, in which all noncovariant divergences are absorbed into the wave function normalizations. It also turns out that the mass renormalization d m is the same in the light-cone gauge as it is in a general covariant gauge, at least up to two-loop order.

Improved Monte Carlo Renormalization Group Method

DOE R&D Accomplishments Database

Gupta, R.; Wilson, K. G.; Umrigar, C.

1985-01-01

An extensive program to analyze critical systems using an Improved Monte Carlo Renormalization Group Method (IMCRG) being undertaken at LANL and Cornell is described. Here we first briefly review the method and then list some of the topics being investigated.

THE COLOUR GLASS CONDENSATE: AN INTRODUCTION

DOE Office of Scientific and Technical Information (OSTI.GOV)

IANCU,E.; LEONIDOV,A.; MCLERRAN,L.

2001-08-06

In these lectures, the authors develop the theory of the Colour Glass Condensate. This is the matter made of gluons in the high density environment characteristic of deep inelastic scattering or hadron-hadron collisions at very high energy. The lectures are self contained and comprehensive. They start with a phenomenological introduction, develop the theory of classical gluon fields appropriate for the Colour Glass, and end with a derivation and discussion of the renormalization group equations which determine this effective theory.

Heisenberg spin-1/2 XXZ chain in the presence of electric and magnetic fields

NASA Astrophysics Data System (ADS)

Thakur, Pradeep; Durganandini, P.

2018-02-01

We study the interplay of electric and magnetic order in the one-dimensional Heisenberg spin-1/2 XXZ chain with large Ising anisotropy in the presence of the Dzyaloshinskii-Moriya (DM) interaction and with longitudinal and transverse magnetic fields, interpreting the DM interaction as a coupling between the local electric polarization and an external electric field. We obtain the ground state phase diagram using the density matrix renormalization group method and compute various ground state quantities like the magnetization, staggered magnetization, electric polarization and spin correlation functions, etc. In the presence of both longitudinal and transverse magnetic fields, there are three different phases corresponding to a gapped Néel phase with antiferromagnetic (AF) order, gapped saturated phase, and a critical incommensurate gapless phase. The external electric field modifies the phase boundaries but does not lead to any new phases. Both external magnetic fields and electric fields can be used to tune between the phases. We also show that the transverse magnetic field induces a vector chiral order in the Néel phase (even in the absence of an electric field) which can be interpreted as an electric polarization in a direction parallel to the AF order.

One dimensionalization in the spin-1 Heisenberg model on the anisotropic triangular lattice

NASA Astrophysics Data System (ADS)

Gonzalez, M. G.; Ghioldi, E. A.; Gazza, C. J.; Manuel, L. O.; Trumper, A. E.

2017-11-01

We investigate the effect of dimensional crossover in the ground state of the antiferromagnetic spin-1 Heisenberg model on the anisotropic triangular lattice that interpolates between the regime of weakly coupled Haldane chains (J'≪J ) and the isotropic triangular lattice (J'=J ). We use the density-matrix renormalization group (DMRG) and Schwinger boson theory performed at the Gaussian correction level above the saddle-point solution. Our DMRG results show an abrupt transition between decoupled spin chains and the spirally ordered regime at (J'/J) c˜0.42 , signaled by the sudden closing of the spin gap. Coming from the magnetically ordered side, the computation of the spin stiffness within Schwinger boson theory predicts the instability of the spiral magnetic order toward a magnetically disordered phase with one-dimensional features at (J'/J) c˜0.43 . The agreement of these complementary methods, along with the strong difference found between the intra- and the interchain DMRG short spin-spin correlations for sufficiently large values of the interchain coupling, suggests that the interplay between the quantum fluctuations and the dimensional crossover effects gives rise to the one-dimensionalization phenomenon in this frustrated spin-1 Hamiltonian.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3

NASA Astrophysics Data System (ADS)

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-11-01

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3.

PubMed

Yadav, Ravi; Bogdanov, Nikolay A; Katukuri, Vamshi M; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-11-30

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d 5 honeycomb halide α-RuCl 3 . From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d 5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d 5 halides and oxides in general.

Ordered states in the Kitaev-Heisenberg model: From 1D chains to 2D honeycomb.

PubMed

Agrapidis, Cliò Efthimia; van den Brink, Jeroen; Nishimoto, Satoshi

2018-01-29

We study the ground state of the 1D Kitaev-Heisenberg (KH) model using the density-matrix renormalization group and Lanczos exact diagonalization methods. We obtain a rich ground-state phase diagram as a function of the ratio between Heisenberg (J = cosϕ) and Kitaev (K = sinϕ) interactions. Depending on the ratio, the system exhibits four long-range ordered states: ferromagnetic-z, ferromagnetic-xy, staggered-xy, Néel-z, and two liquid states: Tomonaga-Luttinger liquid and spiral-xy. The two Kitaev points [Formula: see text] and [Formula: see text] are singular. The ϕ-dependent phase diagram is similar to that for the 2D honeycomb-lattice KH model. Remarkably, all the ordered states of the honeycomb-lattice KH model can be interpreted in terms of the coupled KH chains. We also discuss the magnetic structure of the K-intercalated RuCl 3 , a potential Kitaev material, in the framework of the 1D KH model. Furthermore, we demonstrate that the low-lying excitations of the 1D KH Hamiltonian can be explained within the combination of the known six-vertex model and spin-wave theory.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3

PubMed Central

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-01-01

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general. PMID:27901091

Quantum spin chains with multiple dynamics

NASA Astrophysics Data System (ADS)

Chen, Xiao; Fradkin, Eduardo; Witczak-Krempa, William

2017-11-01

Many-body systems with multiple emergent time scales arise in various contexts, including classical critical systems, correlated quantum materials, and ultracold atoms. We investigate such nontrivial quantum dynamics in a different setting: a spin-1 bilinear-biquadratic chain. It has a solvable entangled ground state, but a gapless excitation spectrum that is poorly understood. By using large-scale density matrix renormalization group simulations, we find that the lowest excitations have a dynamical exponent z that varies from 2 to 3.2 as we vary a coupling in the Hamiltonian. We find an additional gapless mode with a continuously varying exponent 2 ≤z <2.7 , which establishes the presence of multiple dynamics. In order to explain these striking properties, we construct a continuum wave function for the ground state, which correctly describes the correlations and entanglement properties. We also give a continuum parent Hamiltonian, but show that additional ingredients are needed to capture the excitations of the chain. By using an exact mapping to the nonequilibrium dynamics of a classical spin chain, we find that the large dynamical exponent is due to subdiffusive spin motion. Finally, we discuss the connections to other spin chains and to a family of quantum critical models in two dimensions.

Thermalization and light cones in a model with weak integrability breaking

DOE PAGES

Bertini, Bruno; Essler, Fabian H. L.; Groha, Stefan; ...

2016-12-09

Here, we employ equation-of-motion techniques to study the nonequilibrium dynamics in a lattice model of weakly interacting spinless fermions. Our model provides a simple setting for analyzing the effects of weak integrability-breaking perturbations on the time evolution after a quantum quench. We establish the accuracy of the method by comparing results at short and intermediate times to time-dependent density matrix renormalization group computations. For sufficiently weak integrability-breaking interactions we always observe prethermalization plateaus, where local observables relax to nonthermal values at intermediate time scales. At later times a crossover towards thermal behavior sets in. We determine the associated time scale,more » which depends on the initial state, the band structure of the noninteracting theory, and the strength of the integrability-breaking perturbation. Our method allows us to analyze in some detail the spreading of correlations and in particular the structure of the associated light cones in our model. We find that the interior and exterior of the light cone are separated by an intermediate region, the temporal width of which appears to scale with a universal power law t 1/3.« less

A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

2014-01-01

Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N 3) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix,more » based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.« less

Multiscale unfolding of real networks by geometric renormalization

NASA Astrophysics Data System (ADS)

García-Pérez, Guillermo; Boguñá, Marián; Serrano, M. Ángeles

2018-06-01

Symmetries in physical theories denote invariance under some transformation, such as self-similarity under a change of scale. The renormalization group provides a powerful framework to study these symmetries, leading to a better understanding of the universal properties of phase transitions. However, the small-world property of complex networks complicates application of the renormalization group by introducing correlations between coexisting scales. Here, we provide a framework for the investigation of complex networks at different resolutions. The approach is based on geometric representations, which have been shown to sustain network navigability and to reveal the mechanisms that govern network structure and evolution. We define a geometric renormalization group for networks by embedding them into an underlying hidden metric space. We find that real scale-free networks show geometric scaling under this renormalization group transformation. We unfold the networks in a self-similar multilayer shell that distinguishes the coexisting scales and their interactions. This in turn offers a basis for exploring critical phenomena and universality in complex networks. It also affords us immediate practical applications, including high-fidelity smaller-scale replicas of large networks and a multiscale navigation protocol in hyperbolic space, which betters those on single layers.

Renormalization group estimates of transport coefficients in the advection of a passive scalar by incompressible turbulence

NASA Technical Reports Server (NTRS)

Zhou, YE; Vahala, George

1993-01-01

The advection of a passive scalar by incompressible turbulence is considered using recursive renormalization group procedures in the differential sub grid shell thickness limit. It is shown explicitly that the higher order nonlinearities induced by the recursive renormalization group procedure preserve Galilean invariance. Differential equations, valid for the entire resolvable wave number k range, are determined for the eddy viscosity and eddy diffusivity coefficients, and it is shown that higher order nonlinearities do not contribute as k goes to 0, but have an essential role as k goes to k(sub c) the cutoff wave number separating the resolvable scales from the sub grid scales. The recursive renormalization transport coefficients and the associated eddy Prandtl number are in good agreement with the k-dependent transport coefficients derived from closure theories and experiments.

Renormalization group, normal form theory and the Ising model

NASA Astrophysics Data System (ADS)

Raju, Archishman; Hayden, Lorien; Clement, Colin; Liarte, Danilo; Sethna, James

The results of the renormalization group are commonly advertised as the existence of power law singularities at critical points. Logarithmic and exponential corrections are seen as special cases and dealt with on a case-by-case basis. We propose to systematize computing the singularities in the renormalization group using perturbative normal form theory. This gives us a way to classify all such singularities in a unified framework and to generate a systematic machinery to do scaling collapses. We show that this procedure leads to some new results even in classic cases like the Ising model and has general applicability.

Self-diffusion in a system of interacting Langevin particles

NASA Astrophysics Data System (ADS)

Dean, D. S.; Lefèvre, A.

2004-06-01

The behavior of the self-diffusion constant of Langevin particles interacting via a pairwise interaction is considered. The diffusion constant is calculated approximately within a perturbation theory in the potential strength about the bare diffusion constant. It is shown how this expansion leads to a systematic double expansion in the inverse temperature β and the particle density ρ . The one-loop diagrams in this expansion can be summed exactly and we show that this result is exact in the limit of small β and ρβ constants. The one-loop result can also be resummed using a semiphenomenological renormalization group method which has proved useful in the study of diffusion in random media. In certain cases the renormalization group calculation predicts the existence of a diverging relaxation time signaled by the vanishing of the diffusion constant, possible forms of divergence coming from this approximation are discussed. Finally, at a more quantitative level, the results are compared with numerical simulations, in two dimensions, of particles interacting via a soft potential recently used to model the interaction between coiled polymers.

Hypercuboidal renormalization in spin foam quantum gravity

NASA Astrophysics Data System (ADS)

Bahr, Benjamin; Steinhaus, Sebastian

2017-06-01

In this article, we apply background-independent renormalization group methods to spin foam quantum gravity. It is aimed at extending and elucidating the analysis of a companion paper, in which the existence of a fixed point in the truncated renormalization group flow for the model was reported. Here, we repeat the analysis with various modifications and find that both qualitative and quantitative features of the fixed point are robust in this setting. We also go into details about the various approximation schemes employed in the analysis.

The { β}-expansion formalism in perturbative QCD and its extension

NASA Astrophysics Data System (ADS)

Kataev, A. L.; Mikhailov, S. V.

2016-11-01

We discuss the { β}-expansion for renormalization group invariant quantities tracing this expansion to the different contractions of the corresponding incomplete BPHZ R-operation. All of the coupling renormalizations, which follow from these contractions, should be taken into account for the { β}-expansion. We illustrate this feature considering the nonsinglet Adler function D NS in the third order of perturbation. We propose a generalization of the { β}-expansion for the renormalization group covariant quantities — the { β, γ}-expansion.

Computational studies of model disordered and strongly correlated electronic systems

NASA Astrophysics Data System (ADS)

Johri, Sonika

The theory of non-interacting electrons in perfect crystals was completed soon after the advent of quantum mechanics. Though capable of describing electron behaviour in most simple solid state physics systems, this approach falls woefully short of describing condensed matter systems of interest today, and designing the quantum devices of the future. The reason is that nature is never free of disorder, and emergent properties arising from interactions can be clearly seen in the pure, low-dimensional materials that can be engineered today. In this thesis, I address some salient problems in disordered and correlated electronic systems using modern numerical techniques like sparse matrix diagonalization, density matrix renormalization group (DMRG), and large disorder renormalization group (LDRG) methods. The pioneering work of P. W. Anderson, in 1958, led to an understanding of how an electron can stop diffusing and become localized in a region of space when a crystal is sufficiently disordered. Thus disorder can lead to metal-insulator transitions, for instance, in doped semiconductors. Theoretical research on the Anderson disorder model since then has mostly focused on the localization-delocalization phase transition. The localized phase in itself was not thought to exhibit any interesting physics. Our work has uncovered a new singularity in the disorder-averaged inverse participation ratio of wavefunctions within the localized phase, arising from resonant states. The effects of system size, dimension and disorder distribution on the singularity have been studied. A novel wavefunction-based LDRG technique has been designed for the Anderson model which captures the singular behaviour. While localization is well established for a single electron in a disordered potential, the situation is less clear in the case of many interacting particles. Most studies of a many-body localized phase are restricted to a system which is isolated from its environment. Such a condition cannot be achieved perfectly in experiments. A chapter of this thesis is devoted to studying signatures of incomplete localization in a disordered system with interacting particles which is coupled to a bath. . Strongly interacting particles can also give rise to topological phases of matter that have exotic emergent properties, such as quasiparticles with fractional charges and anyonic, or perhaps even non-Abelian statistics. In addition to their intrinsic novelty, these particles (e.g. Majorana fermions) may be the building blocks of future quantum computers. The third part of my thesis focuses on the best experimentally known realizations of such systems - the fractional quantum Hall effect (FQHE) which occurs in two-dimensional electron gases in a strong perpendicular magnetic field. It has been observed in systems such as semiconductor heterostructures and, more recently, graphene. I have developed software for exact diagonalization of the many-body FQHE problem on the surface of a cylinder, a hitherto unstudied type of geometry. This geometry turns out to be optimal for the DMRG algorithm. Using this new geometry, I have studied properties of various fractionally-filled states, computing the overlap between exact ground states and model wavefunctions, their edge excitations, and entanglement spectra. I have calculated the sizes and tunneling amplitudes of quasiparticles, information which is needed to design the interferometers used to experimentally measure their Aharanov-Bohm phase. I have also designed numerical probes of the recently discovered geometric degree of freedom of FQHE states.

Node synchronization schemes for the Big Viterbi Decoder

NASA Technical Reports Server (NTRS)

Cheung, K.-M.; Swanson, L.; Arnold, S.

1992-01-01

The Big Viterbi Decoder (BVD), currently under development for the DSN, includes three separate algorithms to acquire and maintain node and frame synchronization. The first measures the number of decoded bits between two consecutive renormalization operations (renorm rate), the second detects the presence of the frame marker in the decoded bit stream (bit correlation), while the third searches for an encoded version of the frame marker in the encoded input stream (symbol correlation). A detailed account of the operation is given, as well as performance comparison, of the three methods.

Variational Approach to Monte Carlo Renormalization Group

NASA Astrophysics Data System (ADS)

Wu, Yantao; Car, Roberto

2017-12-01

We present a Monte Carlo method for computing the renormalized coupling constants and the critical exponents within renormalization theory. The scheme, which derives from a variational principle, overcomes critical slowing down, by means of a bias potential that renders the coarse grained variables uncorrelated. The two-dimensional Ising model is used to illustrate the method.

The time-dependent density matrix renormalisation group method

NASA Astrophysics Data System (ADS)

Ma, Haibo; Luo, Zhen; Yao, Yao

2018-04-01

Substantial progress of the time-dependent density matrix renormalisation group (t-DMRG) method in the recent 15 years is reviewed in this paper. By integrating the time evolution with the sweep procedures in density matrix renormalisation group (DMRG), t-DMRG provides an efficient tool for real-time simulations of the quantum dynamics for one-dimensional (1D) or quasi-1D strongly correlated systems with a large number of degrees of freedom. In the illustrative applications, the t-DMRG approach is applied to investigate the nonadiabatic processes in realistic chemical systems, including exciton dissociation and triplet fission in polymers and molecular aggregates as well as internal conversion in pyrazine molecule.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao

2017-12-01

We present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.

Renormalization of the unitary evolution equation for coined quantum walks

NASA Astrophysics Data System (ADS)

Boettcher, Stefan; Li, Shanshan; Portugal, Renato

2017-03-01

We consider discrete-time evolution equations in which the stochastic operator of a classical random walk is replaced by a unitary operator. Such a problem has gained much attention as a framework for coined quantum walks that are essential for attaining the Grover limit for quantum search algorithms in physically realizable, low-dimensional geometries. In particular, we analyze the exact real-space renormalization group (RG) procedure recently introduced to study the scaling of quantum walks on fractal networks. While this procedure, when implemented numerically, was able to provide some deep insights into the relation between classical and quantum walks, its analytic basis has remained obscure. Our discussion here is laying the groundwork for a rigorous implementation of the RG for this important class of transport and algorithmic problems, although some instances remain unresolved. Specifically, we find that the RG fixed-point analysis of the classical walk, which typically focuses on the dominant Jacobian eigenvalue {λ1} , with walk dimension dw\\text{RW}={{log}2}{λ1} , needs to be extended to include the subdominant eigenvalue {λ2} , such that the dimension of the quantum walk obtains dw\\text{QW}={{log}2}\\sqrt{{λ1}{λ2}} . With that extension, we obtain analytically previously conjectured results for dw\\text{QW} of Grover walks on all but one of the fractal networks that have been considered.

Critical temperature of metallic hydrogen sulfide at 225-GPa pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kudryashov, N. A.; Kutukov, A. A.; Mazur, E. A., E-mail: EAMazur@mephi.ru

2017-01-15

The Eliashberg theory generalized for electron—phonon systems with a nonconstant density of electron states and with allowance made for the frequency behavior of the electron mass and chemical potential renormalizations is used to study T{sub c} in the SH{sub 3} phase of hydrogen sulfide under pressure. The phonon contribution to the anomalous electron Green’s function is considered. The pairing within the total width of the electron band and not only in a narrow layer near the Fermi surface is taken into account. The frequency and temperature dependences of the complex mass renormalization ReZ(ω), the density of states N(ε) renormalized bymore » the electron—phonon interactions, and the electron—phonon spectral function obtained computationally are used to calculate the anomalous electron Green’s function. A generalized Eliashberg equation with a variable density of electron states has been solved. The frequency dependence of the real and imaginary parts of the order parameter in the SH{sub 3} phase has been obtained. The value of T{sub c} ≈ 177 K in the SH{sub 3} phase of hydrogen sulfide at pressure P = 225 GPa has been determined by solving the system of Eliashberg equations.« less

Entanglement renormalization and topological order.

PubMed

Aguado, Miguel; Vidal, Guifré

2008-02-22

The multiscale entanglement renormalization ansatz (MERA) is argued to provide a natural description for topological states of matter. The case of Kitaev's toric code is analyzed in detail and shown to possess a remarkably simple MERA description leading to distillation of the topological degrees of freedom at the top of the tensor network. Kitaev states on an infinite lattice are also shown to be a fixed point of the renormalization group flow associated with entanglement renormalization. All of these results generalize to arbitrary quantum double models.

Many-body effects and ultraviolet renormalization in three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Throckmorton, Robert E.; Hofmann, Johannes; Barnes, Edwin; Das Sarma, S.

2015-09-01

We develop a theory for electron-electron interaction-induced many-body effects in three-dimensional Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to second order in the effective fine-structure constant of the Dirac material. These results are used to derive the higher-order ultraviolet renormalization of the Fermi velocity, effective coupling, and quasiparticle residue, revealing that the corrections to the renormalization group flows of both the velocity and coupling counteract the leading-order tendencies of velocity enhancement and coupling suppression at low energies. This in turn leads to the emergence of a critical coupling above which the interaction strength grows with decreasing energy scale. In addition, we identify a range of coupling strengths below the critical point in which the Fermi velocity varies nonmonotonically as the low-energy, noninteracting fixed point is approached. Furthermore, we find that while the higher-order correction to the flow of the coupling is generally small compared to the leading order, the corresponding correction to the velocity flow carries an additional factor of the Dirac cone flavor number (the multiplicity of electron species, e.g. ground-state valley degeneracy arising from the band structure) relative to the leading-order result. Thus, for materials with a larger multiplicity, the regime of velocity nonmonotonicity is reached for modest values of the coupling strength. This is in stark contrast to an approach based on a large-N expansion or the random phase approximation (RPA), where higher-order corrections are strongly suppressed for larger values of the Dirac cone multiplicity. This suggests that perturbation theory in the coupling constant (i.e., the loop expansion) and the RPA/large-N expansion are complementary in the sense that they are applicable in different parameter regimes of the theory. We show how our results for the ultraviolet renormalization of quasiparticle properties can be tested experimentally through measurements of quantities such as the optical conductivity or dielectric function (with carrier density or temperature acting as the scale being varied to induce the running coupling). Although experiments typically access the finite-density regime, we show that our zero-density results still capture clear many-body signatures that should be visible at higher temperatures even in real systems with disorder and finite doping.

Tracking Multiple Video Targets with an Improved GM-PHD Tracker

PubMed Central

Zhou, Xiaolong; Yu, Hui; Liu, Honghai; Li, Youfu

2015-01-01

Tracking multiple moving targets from a video plays an important role in many vision-based robotic applications. In this paper, we propose an improved Gaussian mixture probability hypothesis density (GM-PHD) tracker with weight penalization to effectively and accurately track multiple moving targets from a video. First, an entropy-based birth intensity estimation method is incorporated to eliminate the false positives caused by noisy video data. Then, a weight-penalized method with multi-feature fusion is proposed to accurately track the targets in close movement. For targets without occlusion, a weight matrix that contains all updated weights between the predicted target states and the measurements is constructed, and a simple, but effective method based on total weight and predicted target state is proposed to search the ambiguous weights in the weight matrix. The ambiguous weights are then penalized according to the fused target features that include spatial-colour appearance, histogram of oriented gradient and target area and further re-normalized to form a new weight matrix. With this new weight matrix, the tracker can correctly track the targets in close movement without occlusion. For targets with occlusion, a robust game-theoretical method is used. Finally, the experiments conducted on various video scenarios validate the effectiveness of the proposed penalization method and show the superior performance of our tracker over the state of the art. PMID:26633422

Functional renormalization group for the U (1 )-T56 tensorial group field theory with closure constraint

NASA Astrophysics Data System (ADS)

Lahoche, Vincent; Ousmane Samary, Dine

2017-02-01

This paper is focused on the functional renormalization group applied to the T56 tensor model on the Abelian group U (1 ) with closure constraint. For the first time, we derive the flow equations for the couplings and mass parameters in a suitable truncation around the marginal interactions with respect to the perturbative power counting. For the second time, we study the behavior around the Gaussian fixed point, and show that the theory is nonasymptotically free. Finally, we discuss the UV completion of the theory. We show the existence of several nontrivial fixed points, study the behavior of the renormalization group flow around them, and point out evidence in favor of an asymptotically safe theory.

Prediction on neutrino Dirac and Majorana phases and absolute mass scale from the CKM matrix

NASA Astrophysics Data System (ADS)

Haba, Naoyuki; Yamada, Toshifumi

2018-03-01

In the type-I seesaw model, the lepton-flavor-mixing matrix (Pontecorvo-Maki-Nakagawa-Sakata matrix) and the quark-flavor-mixing matrix [Cabibbo-Kobayashi-Maskawa (CKM) matrix] may be connected implicitly through a relation between the neutrino Dirac Yukawa coupling YD and the quark Yukawa couplings. In this paper, we study whether YD can satisfy—in the flavor basis where the charged lepton Yukawa and right-handed neutrino Majorana mass matrices are diagonal—the relation YD∝diag (yd,ys,yb)VCKMT or YD∝diag (yu,yc,yt)VCKM* without contradicting the current experimental data on quarks and neutrino oscillations. We search for sets of values of the neutrino Dirac C P phase δC P, Majorana phases α2 , α3 , and the lightest active neutrino mass that satisfy either of the above relations, with the normal or inverted hierarchy of neutrino masses. In performing the search, we consider renormalization group evolutions of the quark masses and CKM matrix and the propagation of their experimental errors along the evolutions. We find that only the former relation YD∝diag (yd,ys,yb)VCKMT with the normal neutrino mass hierarchy holds, based on which we make predictions for δC P, α2, α3, and the lightest active neutrino mass.

One-loop renormalization of a gravity-scalar system

NASA Astrophysics Data System (ADS)

Park, I. Y.

2017-05-01

Extending the renormalizability proposal of the physical sector of 4D Einstein gravity, we have recently proposed renormalizability of the 3D physical sector of gravity-matter systems. The main goal of the present work is to conduct systematic one-loop renormalization of a gravity-matter system by applying our foliation-based quantization scheme. In this work we explicitly carry out renormalization of a gravity-scalar system with a Higgs-type potential. With the fluctuation part of the scalar field gauged away, the system becomes renormalizable through a metric field redefinition. We use dimensional regularization throughout. One of the salient aspects of our analysis is how the graviton propagator acquires the "mass" term. One-loop calculations lead to renormalization of the cosmological and Newton constants. We discuss other implications of our results as well: time-varying vacuum energy density and masses of the elementary particles as well as the potential relevance of Neumann boundary condition for black hole information.

Efficient method for computing the maximum-likelihood quantum state from measurements with additive Gaussian noise.

PubMed

Smolin, John A; Gambetta, Jay M; Smith, Graeme

2012-02-17

We provide an efficient method for computing the maximum-likelihood mixed quantum state (with density matrix ρ) given a set of measurement outcomes in a complete orthonormal operator basis subject to Gaussian noise. Our method works by first changing basis yielding a candidate density matrix μ which may have nonphysical (negative) eigenvalues, and then finding the nearest physical state under the 2-norm. Our algorithm takes at worst O(d(4)) for the basis change plus O(d(3)) for finding ρ where d is the dimension of the quantum state. In the special case where the measurement basis is strings of Pauli operators, the basis change takes only O(d(3)) as well. The workhorse of the algorithm is a new linear-time method for finding the closest probability distribution (in Euclidean distance) to a set of real numbers summing to one.

Exact renormalization group equations: an introductory review

NASA Astrophysics Data System (ADS)

Bagnuls, C.; Bervillier, C.

2001-07-01

We critically review the use of the exact renormalization group equations (ERGE) in the framework of the scalar theory. We lay emphasis on the existence of different versions of the ERGE and on an approximation method to solve it: the derivative expansion. The leading order of this expansion appears as an excellent textbook example to underline the nonperturbative features of the Wilson renormalization group theory. We limit ourselves to the consideration of the scalar field (this is why it is an introductory review) but the reader will find (at the end of the review) a set of references to existing studies on more complex systems.

Degeneracy relations in QCD and the equivalence of two systematic all-orders methods for setting the renormalization scale

DOE PAGES

Bi, Huan -Yu; Wu, Xing -Gang; Ma, Yang; ...

2015-06-26

The Principle of Maximum Conformality (PMC) eliminates QCD renormalization scale-setting uncertainties using fundamental renormalization group methods. The resulting scale-fixed pQCD predictions are independent of the choice of renormalization scheme and show rapid convergence. The coefficients of the scale-fixed couplings are identical to the corresponding conformal series with zero β-function. Two all-orders methods for systematically implementing the PMC-scale setting procedure for existing high order calculations are discussed in this article. One implementation is based on the PMC-BLM correspondence (PMC-I); the other, more recent, method (PMC-II) uses the R δ-scheme, a systematic generalization of the minimal subtraction renormalization scheme. Both approaches satisfymore » all of the principles of the renormalization group and lead to scale-fixed and scheme-independent predictions at each finite order. In this work, we show that PMC-I and PMC-II scale-setting methods are in practice equivalent to each other. We illustrate this equivalence for the four-loop calculations of the annihilation ratio R e+e– and the Higgs partial width I'(H→bb¯). Both methods lead to the same resummed (‘conformal’) series up to all orders. The small scale differences between the two approaches are reduced as additional renormalization group {β i}-terms in the pQCD expansion are taken into account. In addition, we show that special degeneracy relations, which underly the equivalence of the two PMC approaches and the resulting conformal features of the pQCD series, are in fact general properties of non-Abelian gauge theory.« less

PyR@TE. Renormalization group equations for general gauge theories

NASA Astrophysics Data System (ADS)

Lyonnet, F.; Schienbein, I.; Staub, F.; Wingerter, A.

2014-03-01

Although the two-loop renormalization group equations for a general gauge field theory have been known for quite some time, deriving them for specific models has often been difficult in practice. This is mainly due to the fact that, albeit straightforward, the involved calculations are quite long, tedious and prone to error. The present work is an attempt to facilitate the practical use of the renormalization group equations in model building. To that end, we have developed two completely independent sets of programs written in Python and Mathematica, respectively. The Mathematica scripts will be part of an upcoming release of SARAH 4. The present article describes the collection of Python routines that we dubbed PyR@TE which is an acronym for “Python Renormalization group equations At Two-loop for Everyone”. In PyR@TE, once the user specifies the gauge group and the particle content of the model, the routines automatically generate the full two-loop renormalization group equations for all (dimensionless and dimensionful) parameters. The results can optionally be exported to LaTeX and Mathematica, or stored in a Python data structure for further processing by other programs. For ease of use, we have implemented an interactive mode for PyR@TE in form of an IPython Notebook. As a first application, we have generated with PyR@TE the renormalization group equations for several non-supersymmetric extensions of the Standard Model and found some discrepancies with the existing literature. Catalogue identifier: AERV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERV_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 924959 No. of bytes in distributed program, including test data, etc.: 495197 Distribution format: tar.gz Programming language: Python. Computer: Personal computer. Operating system: Tested on Fedora 15, MacOS 10 and 11, Ubuntu 12. Classification: 11.1. External routines: SymPy, PyYAML, NumPy, IPython, SciPy Nature of problem: Deriving the renormalization group equations for a general quantum field theory. Solution method: Group theory, tensor algebra Running time: Tens of seconds per model (one-loop), tens of minutes (two-loop)

Theory of Friedel oscillations in monolayer graphene and group-VI dichalcogenides in a magnetic field

NASA Astrophysics Data System (ADS)

Rusin, Tomasz M.; Zawadzki, Wlodek

2018-05-01

Friedel oscillations (FO) of electron density caused by a deltalike neutral impurity in two-dimensional (2D) systems in a magnetic field are calculated. Three 2D cases are considered: free electron gas, monolayer graphene, and group-VI dichalcogenides. An exact form of the renormalized Green's function is used in the calculations, as obtained by a summation of the infinite Dyson series and regularization procedure. Final results are valid for large ranges of potential strengths V0, electron densities ne, magnetic fields B , and distances from the impurity r . Realistic models for the impurities are used. The first FO of induced density in WS2 are described by the relation Δ n (r ) ∝sin(2 π r /TFO) /r2 , where TFO∝1 /√{EF} . For weak impurity potentials, the amplitudes of FO are proportional to V0. For attractive potentials and high fields, the total electron density remains positive for all r . On the other hand, for low fields, repulsive potentials and small r , the total electron density may become negative, so that many-body effects should be taken into account.

Optimal Design of Gradient Materials and Bi-Level Optimization of Topology Using Targets (BOTT)

NASA Astrophysics Data System (ADS)

Garland, Anthony

The objective of this research is to understand the fundamental relationships necessary to develop a method to optimize both the topology and the internal gradient material distribution of a single object while meeting constraints and conflicting objectives. Functionally gradient material (FGM) objects possess continuous varying material properties throughout the object, and they allow an engineer to tailor individual regions of an object to have specific mechanical properties by locally modifying the internal material composition. A variety of techniques exists for topology optimization, and several methods exist for FGM optimization, but combining the two together is difficult. Understanding the relationship between topology and material gradient optimization enables the selection of an appropriate model and the development of algorithms, which allow engineers to design high-performance parts that better meet design objectives than optimized homogeneous material objects. For this research effort, topology optimization means finding the optimal connected structure with an optimal shape. FGM optimization means finding the optimal macroscopic material properties within an object. Tailoring the material constitutive matrix as a function of position results in gradient properties. Once, the target macroscopic properties are known, a mesostructure or a particular material nanostructure can be found which gives the target material properties at each macroscopic point. This research demonstrates that topology and gradient materials can both be optimized together for a single part. The algorithms use a discretized model of the domain and gradient based optimization algorithms. In addition, when considering two conflicting objectives the algorithms in this research generate clear 'features' within a single part. This tailoring of material properties within different areas of a single part (automated design of 'features') using computational design tools is a novel benefit of gradient material designs. A macroscopic gradient can be achieved by varying the microstructure or the mesostructures of an object. The mesostructure interpretation allows for more design freedom since the mesostructures can be tuned to have non-isotropic material properties. A new algorithm called Bi-level Optimization of Topology using Targets (BOTT) seeks to find the best distribution of mesostructure designs throughout a single object in order to minimize an objective value. On the macro level, the BOTT algorithm optimizes the macro topology and gradient material properties within the object. The BOTT algorithm optimizes the material gradient by finding the best constitutive matrix at each location with the object. In order to enhance the likelihood that a mesostructure can be generated with the same equivalent constitutive matrix, the variability of the constitutive matrix is constrained to be an orthotropic material. The stiffness in the X and Y directions (of the base coordinate system) can change in addition to rotating the orthotropic material to align with the loading at each region. Second, the BOTT algorithm designs mesostructures with macroscopic properties equal to the target properties found in step one while at the same time the algorithm seeks to minimize material usage in each mesostructure. The mesostructure algorithm maximizes the strain energy of the mesostructures unit cell when a pseudo strain is applied to the cell. A set of experiments reveals the fundamental relationship between target cell density and the strain (or pseudo strain) applied to a unit cell and the output effective properties of the mesostructure. At low density, a few mesostructure unit cell design are possible, while at higher density the mesostructure unit cell designs have many possibilities. Therefore, at low densities the effective properties of the mesostructure are a step function of the applied pseudo strain. At high densities, the effective properties of the mesostructure are continuous function of the applied pseudo strain. Finally, the macro and mesostructure designs are coordinated so that the macro and meso levels agree on the material properties at each macro region. In addition, a coordination effort seeks to coordinate the boundaries of adjacent mesostructure designs so that the macro load path is transmitted from one mesostructure design to its neighbors. The BOTT algorithm has several advantages over existing algorithms within the literature. First, the BOTT algorithm significantly reduces the computational power required to run the algorithm. Second, the BOTT algorithm indirectly enforces a minimum mesostructure density constraint which increases the manufacturability of the final design. Third, the BOTT algorithm seeks to transfer the load from one mesostructure to its neighbors by coordinating the boundaries of adjacent mesostructure designs. However, the BOTT algorithm can still be improved since it may have difficulty converging due to the step function nature of the mesostructure design problem at low density.

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

NASA Astrophysics Data System (ADS)

Zhu, Ying; Herbert, John M.

2018-01-01

The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

Complex Langevin simulation of a random matrix model at nonzero chemical potential

DOE PAGES

Bloch, Jacques; Glesaaen, Jonas; Verbaarschot, Jacobus J. M.; ...

2018-03-06

In this study we test the complex Langevin algorithm for numerical simulations of a random matrix model of QCD with a first order phase transition to a phase of finite baryon density. We observe that a naive implementation of the algorithm leads to phase quenched results, which were also derived analytically in this article. We test several fixes for the convergence issues of the algorithm, in particular the method of gauge cooling, the shifted representation, the deformation technique and reweighted complex Langevin, but only the latter method reproduces the correct analytical results in the region where the quark mass ismore » inside the domain of the eigenvalues. In order to shed more light on the issues of the methods we also apply them to a similar random matrix model with a milder sign problem and no phase transition, and in that case gauge cooling solves the convergence problems as was shown before in the literature.« less

Complex Langevin simulation of a random matrix model at nonzero chemical potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bloch, Jacques; Glesaaen, Jonas; Verbaarschot, Jacobus J. M.

In this study we test the complex Langevin algorithm for numerical simulations of a random matrix model of QCD with a first order phase transition to a phase of finite baryon density. We observe that a naive implementation of the algorithm leads to phase quenched results, which were also derived analytically in this article. We test several fixes for the convergence issues of the algorithm, in particular the method of gauge cooling, the shifted representation, the deformation technique and reweighted complex Langevin, but only the latter method reproduces the correct analytical results in the region where the quark mass ismore » inside the domain of the eigenvalues. In order to shed more light on the issues of the methods we also apply them to a similar random matrix model with a milder sign problem and no phase transition, and in that case gauge cooling solves the convergence problems as was shown before in the literature.« less

Driven similarity renormalization group: Third-order multireference perturbation theory.

PubMed

Li, Chenyang; Evangelista, Francesco A

2017-03-28

A third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented. The DSRG-MRPT3 method has several appealing features: (a) it is intruder free, (b) it is size consistent, (c) it leads to a non-iterative algorithm with O(N 6 ) scaling, and (d) it includes reference relaxation effects. The DSRG-MRPT3 scheme is benchmarked on the potential energy curves of F 2 , H 2 O 2 , C 2 H 6 , and N 2 along the F-F, O-O, C-C, and N-N bond dissociation coordinates, respectively. The nonparallelism errors of DSRG-MRPT3 are consistent with those of complete active space third-order perturbation theory and multireference configuration interaction with singles and doubles and show significant improvements over those obtained from DSRG second-order multireference perturbation theory. Our efficient implementation of the DSRG-MRPT3 based on factorized electron repulsion integrals enables studies of medium-sized open-shell organic compounds. This point is demonstrated with computations of the singlet-triplet splitting (Δ ST =E T -E S ) of 9,10-anthracyne. At the DSRG-MRPT3 level of theory, our best estimate of the adiabatic Δ ST is 3.9 kcal mol -1 , a value that is within 0.1 kcal mol -1 from multireference coupled cluster results.

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

PubMed

Kurashige, Yuki; Saitow, Masaaki; Chalupský, Jakub; Yanai, Takeshi

2014-06-28

The O-O (oxygen-oxygen) bond formation is widely recognized as a key step of the catalytic reaction of dioxygen evolution from water. Recently, the water oxidation catalyzed by potassium ferrate (K2FeO4) was investigated on the basis of experimental kinetic isotope effect analysis assisted by density functional calculations, revealing the intramolecular oxo-coupling mechanism within a di-iron(vi) intermediate, or diferrate [Sarma et al., J. Am. Chem. Soc., 2012, 134, 15371]. Here, we report a detailed examination of this diferrate-mediated O-O bond formation using scalable multireference electronic structure theory. High-dimensional correlated many-electron wave functions beyond the one-electron picture were computed using the ab initio density matrix renormalization group (DMRG) method along the O-O bond formation pathway. The necessity of using large active space arises from the description of complex electronic interactions and varying redox states both associated with two-center antiferromagnetic multivalent iron-oxo coupling. Dynamic correlation effects on top of the active space DMRG wave functions were additively accounted for by complete active space second-order perturbation (CASPT2) and multireference configuration interaction (MRCI) based methods, which were recently introduced by our group. These multireference methods were capable of handling the double shell effects in the extended active space treatment. The calculations with an active space of 36 electrons in 32 orbitals, which is far over conventional limitation, provide a quantitatively reliable prediction of potential energy profiles and confirmed the viability of the direct oxo coupling. The bonding nature of Fe-O and dual bonding character of O-O are discussed using natural orbitals.

Random hopping fermions on bipartite lattices: density of states, inverse participation ratios, and their correlations in a strong disorder regime

NASA Astrophysics Data System (ADS)

Yamada, Hiroki; Fukui, Takahiro

2004-02-01

We study Anderson localization of non-interacting random hopping fermions on bipartite lattices in two dimensions, focusing our attention to strong disorder features of the model. We concentrate ourselves on specific models with a linear dispersion in the vicinity of the band center, which can be described by a Dirac fermion in the continuum limit. Based on the recent renormalization group method developed by Carpentier and Le Doussal for the XY gauge glass model, we calculate the density of states, inverse participation ratios, and their spatial correlations. It turns out that their behavior is quite different from those expected within naive weak disorder approaches.

Decorated tensor network renormalization for lattice gauge theories and spin foam models

NASA Astrophysics Data System (ADS)

Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian

2016-05-01

Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions.

Scaling properties of multiscale equilibration

NASA Astrophysics Data System (ADS)

Detmold, W.; Endres, M. G.

2018-04-01

We investigate the lattice spacing dependence of the equilibration time for a recently proposed multiscale thermalization algorithm for Markov chain Monte Carlo simulations. The algorithm uses a renormalization-group matched coarse lattice action and prolongation operation to rapidly thermalize decorrelated initial configurations for evolution using a corresponding target lattice action defined at a finer scale. Focusing on nontopological long-distance observables in pure S U (3 ) gauge theory, we provide quantitative evidence that the slow modes of the Markov process, which provide the dominant contribution to the rethermalization time, have a suppressed contribution toward the continuum limit, despite their associated timescales increasing. Based on these numerical investigations, we conjecture that the prolongation operation used herein will produce ensembles that are indistinguishable from the target fine-action distribution for a sufficiently fine coupling at a given level of statistical precision, thereby eliminating the cost of rethermalization.

Complete set of essential parameters of an effective theory

NASA Astrophysics Data System (ADS)

Ioffe, M. V.; Vereshagin, V. V.

2018-04-01

The present paper continues the series [V. V. Vereshagin, True self-energy function and reducibility in effective scalar theories, Phys. Rev. D 89, 125022 (2014); , 10.1103/PhysRevD.89.125022A. Vereshagin and V. Vereshagin, Resultant parameters of effective theory, Phys. Rev. D 69, 025002 (2004); , 10.1103/PhysRevD.69.025002K. Semenov-Tian-Shansky, A. Vereshagin, and V. Vereshagin, S-matrix renormalization in effective theories, Phys. Rev. D 73, 025020 (2006), 10.1103/PhysRevD.73.025020] devoted to the systematic study of effective scattering theories. We consider matrix elements of the effective Lagrangian monomials (in the interaction picture) of arbitrary high dimension D and show that the full set of corresponding coupling constants contains parameters of both kinds: essential and redundant. Since it would be pointless to formulate renormalization prescriptions for redundant parameters, it is necessary to select the full set of the essential ones. This is done in the present paper for the case of the single scalar field.

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding.

PubMed

Scemama, Anthony; Renon, Nicolas; Rapacioli, Mathias

2014-06-10

We present an algorithm and its parallel implementation for solving a self-consistent problem as encountered in Hartree-Fock or density functional theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows one to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application, the algorithm is used within the density-functional-based tight binding method, for which most of the computational time is spent in the linear algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that with this algorithm (i) single point calculations on very large systems (millions of atoms) can be performed on large SMP machines, (ii) calculations involving intermediate size systems (1000-100 000 atoms) are also strongly accelerated and can run efficiently on standard servers, and (iii) the error on the total energy due to the use of a cutoff in the molecular orbital coefficients can be controlled such that it remains smaller than the SCF convergence criterion.

The Holographic F Theorem

NASA Astrophysics Data System (ADS)

Taylor, Marika; Woodhead, William

2017-12-01

The F theorem states that, for a unitary three dimensional quantum field theory, the F quantity defined in terms of the partition function on a three sphere is positive, stationary at fixed point and decreases monotonically along a renormalization group flow. We construct holographic renormalization group flows corresponding to relevant deformations of three-dimensional conformal field theories on spheres, working to quadratic order in the source. For these renormalization group flows, the F quantity at the IR fixed point is always less than F at the UV fixed point, but F increases along the RG flow for deformations by operators of dimension between 3/2 and 5/2. Therefore the strongest version of the F theorem is in general violated.

Identification of regional activation by factorization of high-density surface EMG signals: A comparison of Principal Component Analysis and Non-negative Matrix factorization.

PubMed

Gallina, Alessio; Garland, S Jayne; Wakeling, James M

2018-05-22

In this study, we investigated whether principal component analysis (PCA) and non-negative matrix factorization (NMF) perform similarly for the identification of regional activation within the human vastus medialis. EMG signals from 64 locations over the VM were collected from twelve participants while performing a low-force isometric knee extension. The envelope of the EMG signal of each channel was calculated by low-pass filtering (8 Hz) the monopolar EMG signal after rectification. The data matrix was factorized using PCA and NMF, and up to 5 factors were considered for each algorithm. Association between explained variance, spatial weights and temporal scores between the two algorithms were compared using Pearson correlation. For both PCA and NMF, a single factor explained approximately 70% of the variance of the signal, while two and three factors explained just over 85% or 90%. The variance explained by PCA and NMF was highly comparable (R > 0.99). Spatial weights and temporal scores extracted with non-negative reconstruction of PCA and NMF were highly associated (all p < 0.001, mean R > 0.97). Regional VM activation can be identified using high-density surface EMG and factorization algorithms. Regional activation explains up to 30% of the variance of the signal, as identified through both PCA and NMF. Copyright © 2018 Elsevier Ltd. All rights reserved.

Geometry, topology, and response in condensed matter systems

NASA Astrophysics Data System (ADS)

Varjas, Daniel

Topological order provides a new paradigm to view phases of matter. Unlike conventional symmetry breaking order, these states are not distinguished by different patterns of symmetry breaking, instead by their intricate mathematical structure, topology. By the bulk-boundary correspondence, the nontrivial topology of the bulk results in robust gapless excitations on symmetry preserving surfaces. We utilize both of these views to study topological phases together with the analysis of their quantized physical responses to perturbations. First we study the edge excitations of strongly interacting abelian fractional quantum Hall liquids on an infinite strip geometry. We use the infinite density matrix renormalization group method to numerically measure edge exponents in model systems, including subleading orders. Using analytic methods we derive a generalized Luttinger's theorem that relates momenta of edge excitations. Next we consider topological crystalline insulators protected by space group symmetry. After reviewing the general formalism, we present results about the quantization of the magnetoelectric response protected by orientation-reversing space group symmetries. We construct and analyze insulating and superconducting tight-binding models with glide symmetry in three dimensions to illustrate the general result. Following this, we derive constraints on weak indices of three dimensional topological insulators imposed by space group symmetries. We focus on spin-orbit coupled insulators with and without time reversal invariance and consider both symmorphic and nonsymmorphic symmetries. Finally, we calculate the response of metals and generalize the notion of the magnetoelectric effect to noninteracting gapless systems. We use semiclassical dynamics to study the magnetopiezoelectric effect, the current response to elastic strain in static external magnetic fields.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-12-01

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-08-24

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Nonperturbative renormalization-group approach preserving the momentum dependence of correlation functions

NASA Astrophysics Data System (ADS)

Rose, F.; Dupuis, N.

2018-05-01

We present an approximation scheme of the nonperturbative renormalization group that preserves the momentum dependence of correlation functions. This approximation scheme can be seen as a simple improvement of the local potential approximation (LPA) where the derivative terms in the effective action are promoted to arbitrary momentum-dependent functions. As in the LPA, the only field dependence comes from the effective potential, which allows us to solve the renormalization-group equations at a relatively modest numerical cost (as compared, e.g., to the Blaizot-Mendéz-Galain-Wschebor approximation scheme). As an application we consider the two-dimensional quantum O(N ) model at zero temperature. We discuss not only the two-point correlation function but also higher-order correlation functions such as the scalar susceptibility (which allows for an investigation of the "Higgs" amplitude mode) and the conductivity. In particular, we show how, using Padé approximants to perform the analytic continuation i ωn→ω +i 0+ of imaginary frequency correlation functions χ (i ωn) computed numerically from the renormalization-group equations, one can obtain spectral functions in the real-frequency domain.

Renormalization group fixed points of foliated gravity-matter systems

NASA Astrophysics Data System (ADS)

Biemans, Jorn; Platania, Alessia; Saueressig, Frank

2017-05-01

We employ the Arnowitt-Deser-Misner formalism to study the renormalization group flow of gravity minimally coupled to an arbitrary number of scalar, vector, and Dirac fields. The decomposition of the gravitational degrees of freedom into a lapse function, shift vector, and spatial metric equips spacetime with a preferred (Euclidean) "time"- direction. In this work, we provide a detailed derivation of the renormalization group flow of Newton's constant and the cosmological constant on a flat Friedmann-Robertson-Walker background. Adding matter fields, it is shown that their contribution to the flow is the same as in the covariant formulation and can be captured by two parameters d g d λ . We classify the resulting fixed point structure as a function of these parameters finding that the existence of non-Gaussian renormalization group fixed points is rather generic. In particular the matter content of the standard model and its most common extensions gives rise to one non-Gaussian fixed point with real critical exponents suitable for Asymptotic Safety. Moreover, we find non-Gaussian fixed points for any number of scalar matter fields, making the scenario attractive for cosmological model building.

Assessment of a Three-Dimensional Line-of-Response Probability Density Function System Matrix for PET

PubMed Central

Yao, Rutao; Ramachandra, Ranjith M.; Mahajan, Neeraj; Rathod, Vinay; Gunasekar, Noel; Panse, Ashish; Ma, Tianyu; Jian, Yiqiang; Yan, Jianhua; Carson, Richard E.

2012-01-01

To achieve optimal PET image reconstruction through better system modeling, we developed a system matrix that is based on the probability density function for each line of response (LOR-PDF). The LOR-PDFs are grouped by LOR-to-detector incident angles to form a highly compact system matrix. The system matrix was implemented in the MOLAR list mode reconstruction algorithm for a small animal PET scanner. The impact of LOR-PDF on reconstructed image quality was assessed qualitatively as well as quantitatively in terms of contrast recovery coefficient (CRC) and coefficient of variance (COV), and its performance was compared with a fixed Gaussian (iso-Gaussian) line spread function. The LOR-PDFs of 3 coincidence signal emitting sources, 1) ideal positron emitter that emits perfect back-to-back γ rays (γγ) in air; 2) fluorine-18 (18F) nuclide in water; and 3) oxygen-15 (15O) nuclide in water, were derived, and assessed with simulated and experimental phantom data. The derived LOR-PDFs showed anisotropic and asymmetric characteristics dependent on LOR-detector angle, coincidence emitting source, and the medium, consistent with common PET physical principles. The comparison of the iso-Gaussian function and LOR-PDF showed that: 1) without positron range and acolinearity effects, the LOR-PDF achieved better or similar trade-offs of contrast recovery and noise for objects of 4-mm radius or larger, and this advantage extended to smaller objects (e.g. 2-mm radius sphere, 0.6-mm radius hot-rods) at higher iteration numbers; and 2) with positron range and acolinearity effects, the iso-Gaussian achieved similar or better resolution recovery depending on the significance of positron range effect. We conclude that the 3-D LOR-PDF approach is an effective method to generate an accurate and compact system matrix. However, when used directly in expectation-maximization based list-mode iterative reconstruction algorithms such as MOLAR, its superiority is not clear. For this application, using an iso-Gaussian function in MOLAR is a simple but effective technique for PET reconstruction. PMID:23032702

Controlling sign problems in spin models using tensor renormalization

NASA Astrophysics Data System (ADS)

Denbleyker, Alan; Liu, Yuzhi; Meurice, Y.; Qin, M. P.; Xiang, T.; Xie, Z. Y.; Yu, J. F.; Zou, Haiyuan

2014-01-01

We consider the sign problem for classical spin models at complex β =1/g02 on L ×L lattices. We show that the tensor renormalization group method allows reliable calculations for larger Imβ than the reweighting Monte Carlo method. For the Ising model with complex β we compare our results with the exact Onsager-Kaufman solution at finite volume. The Fisher zeros can be determined precisely with the tensor renormalization group method. We check the convergence of the tensor renormalization group method for the O(2) model on L×L lattices when the number of states Ds increases. We show that the finite size scaling of the calculated Fisher zeros agrees very well with the Kosterlitz-Thouless transition assumption and predict the locations for larger volume. The location of these zeros agree with Monte Carlo reweighting calculation for small volume. The application of the method for the O(2) model with a chemical potential is briefly discussed.

Rayleigh surface wave interaction with the 2D exciton Bose-Einstein condensate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boev, M. V.; Kovalev, V. M., E-mail: vadimkovalev@isp.nsc.ru

We describe the interaction of a Rayleigh surface acoustic wave (SAW) traveling on the semiconductor substrate with the excitonic gas in a double quantum well located on the substrate surface. We study the SAW attenuation and its velocity renormalization due to the coupling to excitons. Both the deformation potential and piezoelectric mechanisms of the SAW-exciton interaction are considered. We focus on the frequency and excitonic density dependences of the SAW absorption coefficient and velocity renormalization at temperatures both above and well below the critical temperature of Bose-Einstein condensation of the excitonic gas. We demonstrate that the SAW attenuation and velocitymore » renormalization are strongly different below and above the critical temperature.« less

Turbulent transport of a passive-scalar field by using a renormalization-group method

NASA Technical Reports Server (NTRS)

Hossain, Murshed

1992-01-01

A passive-scalar field is considered to evolve under the influence of a turbulent fluid governed by the Navier-Stokes equation. Turbulent-transport coefficients are calculated by small-scale elimination using a renormalization-group method. Turbulent processes couple both the viscosity and the diffusivity. In the absence of any correlation between the passive-scalar fluctuations and any component of the fluid velocity, the renormalized diffusivity is essentially the same as if the fluid velocity were frozen, although the renormalized equation does contain higher-order nonlinear terms involving viscosity. This arises due to the nonlinear interaction of the velocity with itself. In the presence of a finite correlation, the turbulent diffusivity becomes coupled with both the velocity field and the viscosity. There is then a dependence of the turbulent decay of the passive scalar on the turbulent Prandtl number.

Investigation of the Capability of Compact Polarimetric SAR Interferometry to Estimate Forest Height

NASA Astrophysics Data System (ADS)

Zhang, Hong; Xie, Lei; Wang, Chao; Chen, Jiehong

2013-08-01

The main objective of this paper is to investigate the capability of compact Polarimetric SAR Interferometry (C-PolInSAR) on forest height estimation. For this, the pseudo fully polarimetric interferomteric (F-PolInSAR) covariance matrix is firstly reconstructed, then the three- stage inversion algorithm, hybrid algorithm, Music and Capon algorithm are applied to both C-PolInSAR covariance matrix and pseudo F-PolInSAR covariance matrix. The availability of forest height estimation is demonstrated using L-band data generated by simulator PolSARProSim and X-band airborne data acquired by East China Research Institute of Electronic Engineering, China Electronics Technology Group Corporation.

Hybrid reconstruction of quantum density matrix: when low-rank meets sparsity

NASA Astrophysics Data System (ADS)

Li, Kezhi; Zheng, Kai; Yang, Jingbei; Cong, Shuang; Liu, Xiaomei; Li, Zhaokai

2017-12-01

Both the mathematical theory and experiments have verified that the quantum state tomography based on compressive sensing is an efficient framework for the reconstruction of quantum density states. In recent physical experiments, we found that many unknown density matrices in which people are interested in are low-rank as well as sparse. Bearing this information in mind, in this paper we propose a reconstruction algorithm that combines the low-rank and the sparsity property of density matrices and further theoretically prove that the solution of the optimization function can be, and only be, the true density matrix satisfying the model with overwhelming probability, as long as a necessary number of measurements are allowed. The solver leverages the fixed-point equation technique in which a step-by-step strategy is developed by utilizing an extended soft threshold operator that copes with complex values. Numerical experiments of the density matrix estimation for real nuclear magnetic resonance devices reveal that the proposed method achieves a better accuracy compared to some existing methods. We believe that the proposed method could be leveraged as a generalized approach and widely implemented in the quantum state estimation.

Testing critical point universality along the λ-line

NASA Astrophysics Data System (ADS)

Nissen, J. A.; Swanson, D. R.; Geng, Z. K.; Dohm, V.; Israelsson, U. E.; DiPirro, M. J.; Lipa, J. A.

1998-02-01

We are currently building a prototype for a new test of critical-point universality at the lambda transition in 4He, which is to be performed in microgravity conditions. The flight experiment will measure the second-sound velocity as a function of temperature at pressures from 1 to 30 bars in the region close to the lambda line. The critical exponents and other parameters characterizing the behavior of the superfluid density will be determined from the measurements. The microgravity measurements will be quite extensive, probably taking 30 days to complete. In addition to the superfluid density, some measurements of the specific heat will be made using the low-g simulator at the Jet Propulsion Laboratory. The results of the superfluid density and specific heat measurements will be used to compare the asymptotic exponents and other universal aspects of the superfluid density with the theoretical predictions currently established by renormalization group techniques.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malone, Fionn D., E-mail: f.malone13@imperial.ac.uk; Lee, D. K. K.; Foulkes, W. M. C.

The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing ourmore » results to previous work where possible.« less

Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

NASA Technical Reports Server (NTRS)

Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

1998-01-01

We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN

NASA Astrophysics Data System (ADS)

Nery, Jean Paul; Allen, Philip B.

2016-09-01

We develop a simple method to study the zero-point and thermally renormalized electron energy ɛk n(T ) for k n the conduction band minimum or valence maximum in polar semiconductors. We use the adiabatic approximation, including an imaginary broadening parameter i δ to suppress noise in the density-functional integrations. The finite δ also eliminates the polar divergence which is an artifact of the adiabatic approximation. Nonadiabatic Fröhlich polaron methods then provide analytic expressions for the missing part of the contribution of the problematic optical phonon mode. We use this to correct the renormalization obtained from the adiabatic approximation. Test calculations are done for zinc-blende GaN for an 18 ×18 ×18 integration grid. The Fröhlich correction is of order -0.02 eV for the zero-point energy shift of the conduction band minimum, and +0.03 eV for the valence band maximum; the correction to renormalization of the 3.28 eV gap is -0.05 eV, a significant fraction of the total zero point renormalization of -0.15 eV.

In-medium similarity renormalization group for closed and open-shell nuclei

NASA Astrophysics Data System (ADS)

Hergert, H.

2017-02-01

We present a pedagogical introduction to the in-medium similarity renormalization group (IMSRG) framework for ab initio calculations of nuclei. The IMSRG performs continuous unitary transformations of the nuclear many-body Hamiltonian in second-quantized form, which can be implemented with polynomial computational effort. Through suitably chosen generators, it is possible to extract eigenvalues of the Hamiltonian in a given nucleus, or drive the Hamiltonian matrix in configuration space to specific structures, e.g., band- or block-diagonal form. Exploiting this flexibility, we describe two complementary approaches for the description of closed- and open-shell nuclei: the first is the multireference IMSRG (MR-IMSRG), which is designed for the efficient calculation of nuclear ground-state properties. The second is the derivation of non-empirical valence-space interactions that can be used as input for nuclear shell model (i.e., configuration interaction (CI)) calculations. This IMSRG+shell model approach provides immediate access to excitation spectra, transitions, etc, but is limited in applicability by the factorial cost of the CI calculations. We review applications of the MR-IMSRG and IMSRG+shell model approaches to the calculation of ground-state properties for the oxygen, calcium, and nickel isotopic chains or the spectroscopy of nuclei in the lower sd shell, respectively, and present selected new results, e.g., for the ground- and excited state properties of neon isotopes.

Coherent Microwave Scattering Model of Marsh Grass

NASA Astrophysics Data System (ADS)

Duan, Xueyang; Jones, Cathleen E.

2017-12-01

In this work, we developed an electromagnetic scattering model to analyze radar scattering from tall-grass-covered lands such as wetlands and marshes. The model adopts the generalized iterative extended boundary condition method (GIEBCM) algorithm, previously developed for buried cylindrical media such as vegetation roots, to simulate the scattering from the grass layer. The major challenge of applying GIEBCM to tall grass is the extremely time-consuming iteration among the large number of short subcylinders building up the grass. To overcome this issue, we extended the GIEBCM to multilevel GIEBCM, or M-GIEBCM, in which we first use GIEBCM to calculate a T matrix (transition matrix) database of "straws" with various lengths, thicknesses, orientations, curvatures, and dielectric properties; we then construct the grass with a group of straws from the database and apply GIEBCM again to calculate the T matrix of the overall grass scene. The grass T matrix is transferred to S matrix (scattering matrix) and combined with the ground S matrix, which is computed using the stabilized extended boundary condition method, to obtain the total scattering. In this article, we will demonstrate the capability of the model by simulating scattering from scenes with different grass densities, different grass structures, different grass water contents, and different ground moisture contents. This model will help with radar experiment design and image interpretation for marshland and wetland observations.

RELATIVISTIC MAGNETOHYDRODYNAMICS: RENORMALIZED EIGENVECTORS AND FULL WAVE DECOMPOSITION RIEMANN SOLVER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anton, Luis; MartI, Jose M; Ibanez, Jose M

2010-05-01

We obtain renormalized sets of right and left eigenvectors of the flux vector Jacobians of the relativistic MHD equations, which are regular and span a complete basis in any physical state including degenerate ones. The renormalization procedure relies on the characterization of the degeneracy types in terms of the normal and tangential components of the magnetic field to the wave front in the fluid rest frame. Proper expressions of the renormalized eigenvectors in conserved variables are obtained through the corresponding matrix transformations. Our work completes previous analysis that present different sets of right eigenvectors for non-degenerate and degenerate states, andmore » can be seen as a relativistic generalization of earlier work performed in classical MHD. Based on the full wave decomposition (FWD) provided by the renormalized set of eigenvectors in conserved variables, we have also developed a linearized (Roe-type) Riemann solver. Extensive testing against one- and two-dimensional standard numerical problems allows us to conclude that our solver is very robust. When compared with a family of simpler solvers that avoid the knowledge of the full characteristic structure of the equations in the computation of the numerical fluxes, our solver turns out to be less diffusive than HLL and HLLC, and comparable in accuracy to the HLLD solver. The amount of operations needed by the FWD solver makes it less efficient computationally than those of the HLL family in one-dimensional problems. However, its relative efficiency increases in multidimensional simulations.« less

Group-theoretical model of developed turbulence and renormalization of the Navier-Stokes equation.

PubMed

Saveliev, V L; Gorokhovski, M A

2005-07-01

On the basis of the Euler equation and its symmetry properties, this paper proposes a model of stationary homogeneous developed turbulence. A regularized averaging formula for the product of two fields is obtained. An equation for the averaged turbulent velocity field is derived from the Navier-Stokes equation by renormalization-group transformation.

Renormalization group flow of the Higgs potential

NASA Astrophysics Data System (ADS)

Gies, Holger; Sondenheimer, René

2018-01-01

We summarize results for local and global properties of the effective potential for the Higgs boson obtained from the functional renormalization group, which allows one to describe the effective potential as a function of both scalar field amplitude and renormalization group scale. This sheds light onto the limitations of standard estimates which rely on the identification of the two scales and helps in clarifying the origin of a possible property of meta-stability of the Higgs potential. We demonstrate that the inclusion of higher-dimensional operators induced by an underlying theory at a high scale (GUT or Planck scale) can relax the conventional lower bound on the Higgs mass derived from the criterion of absolute stability. This article is part of the Theo Murphy meeting issue `Higgs cosmology'.

Entanglement classification in the noninteracting Fermi gas

NASA Astrophysics Data System (ADS)

Jafarizadeh, M. A.; Eghbalifam, F.; Nami, S.; Yahyavi, M.

In this paper, entanglement classification shared among the spins of localized fermions in the noninteracting Fermi gas is studied. It is proven that the Fermi gas density matrix is block diagonal on the basis of the projection operators to the irreducible representations of symmetric group Sn. Every block of density matrix is in the form of the direct product of a matrix and identity matrix. Then it is useful to study entanglement in every block of density matrix separately. The basis of corresponding Hilbert space are identified from the Schur-Weyl duality theorem. Also, it can be shown that the symmetric part of the density matrix is fully separable. Then it has been shown that the entanglement measure which is introduced in Eltschka et al. [New J. Phys. 10, 043104 (2008)] and Guhne et al. [New J. Phys. 7, 229 (2005)], is zero for the even n qubit Fermi gas density matrix. Then by focusing on three spin reduced density matrix, the entanglement classes have been investigated. In three qubit states there is an entanglement measure which is called 3-tangle. It can be shown that 3-tangle is zero for three qubit density matrix, but the density matrix is not biseparable for all possible values of its parameters and its eigenvectors are in the form of W-states. Then an entanglement witness for detecting non-separable state and an entanglement witness for detecting nonbiseparable states, have been introduced for three qubit density matrix by using convex optimization problem. Finally, the four spin reduced density matrix has been investigated by restricting the density matrix to the irreducible representations of Sn. The restricted density matrix to the subspaces of the irreducible representations: Ssym, S3,1 and S2,2 are denoted by ρsym, ρ3,1 and ρ2,2, respectively. It has been shown that some highly entangled classes (by using the results of Miyake [Phys. Rev. A 67, 012108 (2003)] for entanglement classification) do not exist in the blocks of density matrix ρ3,1 and ρ2,2, so these classes do not exist in the total Fermi gas density matrix.

Center for Modeling of Turbulence and Transition (CMOTT): Research Briefs, 1992

NASA Technical Reports Server (NTRS)

Liou, William W. (Editor)

1992-01-01

The progress is reported of the Center for Modeling of Turbulence and Transition (CMOTT). The main objective of the CMOTT is to develop, validate and implement the turbulence and transition models for practical engineering flows. The flows of interest are three-dimensional, incompressible and compressible flows with chemical reaction. The research covers two-equation (e.g., k-e) and algebraic Reynolds-stress models, second moment closure models, probability density function (pdf) models, Renormalization Group Theory (RNG), Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS).

Computing eigenfunctions and eigenvalues of boundary-value problems with the orthogonal spectral renormalization method

NASA Astrophysics Data System (ADS)

Cartarius, Holger; Musslimani, Ziad H.; Schwarz, Lukas; Wunner, Günter

2018-03-01

The spectral renormalization method was introduced in 2005 as an effective way to compute ground states of nonlinear Schrödinger and Gross-Pitaevskii type equations. In this paper, we introduce an orthogonal spectral renormalization (OSR) method to compute ground and excited states (and their respective eigenvalues) of linear and nonlinear eigenvalue problems. The implementation of the algorithm follows four simple steps: (i) reformulate the underlying eigenvalue problem as a fixed-point equation, (ii) introduce a renormalization factor that controls the convergence properties of the iteration, (iii) perform a Gram-Schmidt orthogonalization process in order to prevent the iteration from converging to an unwanted mode, and (iv) compute the solution sought using a fixed-point iteration. The advantages of the OSR scheme over other known methods (such as Newton's and self-consistency) are (i) it allows the flexibility to choose large varieties of initial guesses without diverging, (ii) it is easy to implement especially at higher dimensions, and (iii) it can easily handle problems with complex and random potentials. The OSR method is implemented on benchmark Hermitian linear and nonlinear eigenvalue problems as well as linear and nonlinear non-Hermitian PT -symmetric models.

Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

DOE PAGES

Yao, Y. X.; Liu, J.; Liu, C.; ...

2015-08-28

We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We alsomore » show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.« less

Spatial structure of correlations around a quantum impurity at the edge of a two-dimensional topological insulator

NASA Astrophysics Data System (ADS)

Allerdt, Andrew; Feiguin, A. E.; Martins, G. B.

2017-07-01

We calculate exact zero-temperature real-space properties of a substitutional magnetic impurity coupled to the edge of a zigzag silicenelike nanoribbon. Using a Lanczos transformation [A. Allerdt et al., Phys. Rev. B 91, 085101 (2015), 10.1103/PhysRevB.91.085101] and the density-matrix renormalization-group method, we obtain a realistic description of stanene and germanene that includes the bulk and the edges as boundary one-dimensional helical metallic states. Our results for substitutional impurities indicate that the development of a Kondo state and the structure of the spin correlations between the impurity and the electron spins in the metallic edge state depend considerably on the location of the impurity. More specifically, our real-space resolution allows us to conclude that there is a sharp distinction between the impurity being located at a crest or a trough site at the zigzag edge. We also observe, as expected, that the spin correlations are anisotropic due to an emerging Dzyaloshinskii-Moriya interaction with the conduction electrons and that the edges scatter from the impurity and "snake" or circle around it. Our estimates for the Kondo temperature indicate that there is a very weak enhancement due to the presence of spin-orbit coupling.

Non-Markovian dynamics in chiral quantum networks with spins and photons

NASA Astrophysics Data System (ADS)

Ramos, Tomás; Vermersch, Benoît; Hauke, Philipp; Pichler, Hannes; Zoller, Peter

2016-06-01

We study the dynamics of chiral quantum networks consisting of nodes coupled by unidirectional or asymmetric bidirectional quantum channels. In contrast to familiar photonic networks where driven two-level atoms exchange photons via 1D photonic nanostructures, we propose and study a setup where interactions between the atoms are mediated by spin excitations (magnons) in 1D X X spin chains representing spin waveguides. While Markovian quantum network theory eliminates quantum channels as structureless reservoirs in a Born-Markov approximation to obtain a master equation for the nodes, we are interested in non-Markovian dynamics. This arises from the nonlinear character of the dispersion with band-edge effects, and from finite spin propagation velocities leading to time delays in interactions. To account for the non-Markovian dynamics we treat the quantum degrees of freedom of the nodes and connecting channel as a composite spin system with the surrounding of the quantum network as a Markovian bath, allowing for an efficient solution with time-dependent density matrix renormalization-group techniques. We illustrate our approach showing non-Markovian effects in the driven-dissipative formation of quantum dimers, and we present examples for quantum information protocols involving quantum state transfer with engineered elements as basic building blocks of quantum spintronic circuits.

Boundary versus bulk behavior of time-dependent correlation functions in one-dimensional quantum systems

NASA Astrophysics Data System (ADS)

Eliëns, I. S.; Ramos, F. B.; Xavier, J. C.; Pereira, R. G.

2016-05-01

We study the influence of reflective boundaries on time-dependent responses of one-dimensional quantum fluids at zero temperature beyond the low-energy approximation. Our analysis is based on an extension of effective mobile impurity models for nonlinear Luttinger liquids to the case of open boundary conditions. For integrable models, we show that boundary autocorrelations oscillate as a function of time with the same frequency as the corresponding bulk autocorrelations. This frequency can be identified as the band edge of elementary excitations. The amplitude of the oscillations decays as a power law with distinct exponents at the boundary and in the bulk, but boundary and bulk exponents are determined by the same coupling constant in the mobile impurity model. For nonintegrable models, we argue that the power-law decay of the oscillations is generic for autocorrelations in the bulk, but turns into an exponential decay at the boundary. Moreover, there is in general a nonuniversal shift of the boundary frequency in comparison with the band edge of bulk excitations. The predictions of our effective field theory are compared with numerical results obtained by time-dependent density matrix renormalization group (tDMRG) for both integrable and nonintegrable critical spin-S chains with S =1 /2 , 1, and 3 /2 .

Multireference second order perturbation theory with a simplified treatment of dynamical correlation.

PubMed

Xu, Enhua; Zhao, Dongbo; Li, Shuhua

2015-10-13

A multireference second order perturbation theory based on a complete active space configuration interaction (CASCI) function or density matrix renormalized group (DMRG) function has been proposed. This method may be considered as an approximation to the CAS/A approach with the same reference, in which the dynamical correlation is simplified with blocked correlated second order perturbation theory based on the generalized valence bond (GVB) reference (GVB-BCPT2). This method, denoted as CASCI-BCPT2/GVB or DMRG-BCPT2/GVB, is size consistent and has a similar computational cost as the conventional second order perturbation theory (MP2). We have applied it to investigate a number of problems of chemical interest. These problems include bond-breaking potential energy surfaces in four molecules, the spectroscopic constants of six diatomic molecules, the reaction barrier for the automerization of cyclobutadiene, and the energy difference between the monocyclic and bicyclic forms of 2,6-pyridyne. Our test applications demonstrate that CASCI-BCPT2/GVB can provide comparable results with CASPT2 (second order perturbation theory based on the complete active space self-consistent-field wave function) for systems under study. Furthermore, the DMRG-BCPT2/GVB method is applicable to treat strongly correlated systems with large active spaces, which are beyond the capability of CASPT2.

Determination of plate wave velocities and diffuse field decay rates with braod-band acousto-ultrasonic signals

NASA Technical Reports Server (NTRS)

Kautz, Harold E.

1993-01-01

Lowest symmetric and lowest antisymmetric plate wave modes were excited and identified in broad-band acousto-ultrasonic (AU) signals collected from various high temperature composite materials. Group velocities have been determined for these nearly nondispersive modes. An algorithm has been developed and applied to determine phase velocities and hence dispersion curves for the frequency ranges of the broad-band pulses. It is demonstrated that these data are sensitive to changes in the various stiffness moduli of the materials, in agreement by analogy, with the theoretical and experimental results of Tang and Henneke on fiber reinforced polymers. Diffuse field decay rates have been determined in the same specimen geometries and AU configuration as for the plate wave measurements. These decay rates are of value in assessing degradation such as matrix cracking in ceramic matrix composites. In addition, we verify that diffuse field decay rates respond to fiber/matrix interfacial shear strength and density in ceramic matrix composites. This work shows that velocity/stiffness and decay rate measurements can be obtained in the same set of AU experiments for characterizing materials and in specimens with geometries useful for mechanical measurements.

Nucleon matrix elements with Nf=2+1+1 maximally twisted fermions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simon Dinter, Constantia Alexandrou, Martha Constantinou, Vincent Drach, Karl Jansen, Dru Renner

2010-06-01

We present the first lattice calculation of nucleon matrix elements using four dynamical flavors. We use the Nf=2+1+1 maximally twisted mass formulation. The renormalization is performed non-perturbatively in the RI'-MOM scheme and results are given for the vector and axial vector operators with up to one-derivative. Our calculation of the average momentum of the unpolarized non-singlet parton distribution is presented and compared to our previous results obtained from the Nf=2 case.

The influence of hyaluronic acid hydrogel crosslinking density and macromolecular diffusivity on human MSC chondrogenesis and hypertrophy.

PubMed

Bian, Liming; Hou, Chieh; Tous, Elena; Rai, Reena; Mauck, Robert L; Burdick, Jason A

2013-01-01

Hyaluronic acid (HA) hydrogels formed via photocrosslinking provide stable 3D hydrogel environments that support the chondrogenesis of mesenchymal stem cells (MSCs). Crosslinking density has a significant impact on the physical properties of hydrogels, including their mechanical stiffness and macromolecular diffusivity. Variations in the HA hydrogel crosslinking density can be obtained by either changes in the HA macromer concentration (1, 3, or 5% w/v at 15 min exposure) or the extent of reaction through light exposure time (5% w/v at 5, 10, or 15 min). In this work, increased crosslinking by either method resulted in an overall decrease in cartilage matrix content and more restricted matrix distribution. Increased crosslinking also promoted hypertrophic differentiation of the chondrogenically induced MSCs, resulting in more matrix calcification in vitro. For example, type X collagen expression in the high crosslinking density 5% 15 min group was ~156 and 285% higher when compared to the low crosslinking density 1% 15 min and 5% 5 min groups on day 42, respectively. Supplementation with inhibitors of the small GTPase pathway involved in cytoskeletal tension or myosin II had no effect on hypertrophic differentiation and matrix calcification, indicating that the differential response is unlikely to be related to force-sensing mechanotransduction mechanisms. When implanted subcutaneously in nude mice, higher crosslinking density again resulted in reduced cartilage matrix content, restricted matrix distribution, and increased matrix calcification. This study demonstrates that hydrogel properties mediated through alterations in crosslinking density must be considered in the context of the hypertrophic differentiation of chondrogenically induced MSCs. Copyright © 2012 Elsevier Ltd. All rights reserved.

The renormalization group and the implicit function theorem for amplitude equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kirkinis, Eleftherios

2008-07-15

This article lays down the foundations of the renormalization group (RG) approach for differential equations characterized by multiple scales. The renormalization of constants through an elimination process and the subsequent derivation of the amplitude equation [Chen et al., Phys. Rev. E 54, 376 (1996)] are given a rigorous but not abstract mathematical form whose justification is based on the implicit function theorem. Developing the theoretical framework that underlies the RG approach leads to a systematization of the renormalization process and to the derivation of explicit closed-form expressions for the amplitude equations that can be carried out with symbolic computation formore » both linear and nonlinear scalar differential equations and first order systems but independently of their particular forms. Certain nonlinear singular perturbation problems are considered that illustrate the formalism and recover well-known results from the literature as special cases.« less

Low-noise phase of a two-dimensional active nematic system

NASA Astrophysics Data System (ADS)

Shankar, Suraj; Ramaswamy, Sriram; Marchetti, M. Cristina

2018-01-01

We consider a collection of self-driven apolar particles on a substrate that organize into an active nematic phase at sufficiently high density or low noise. Using the dynamical renormalization group, we systematically study the two-dimensional fluctuating ordered phase in a coarse-grained hydrodynamic description involving both the nematic director and the conserved density field. In the presence of noise, we show that the system always displays only quasi-long-ranged orientational order beyond a crossover scale. A careful analysis of the nonlinearities permitted by symmetry reveals that activity is dangerously irrelevant over the linearized description, allowing giant number fluctuations to persist although now with strong finite-size effects and a nonuniversal scaling exponent. Nonlinear effects from the active currents lead to power-law correlations in the density field, thereby preventing macroscopic phase separation in the thermodynamic limit.

Twisted injectivity in projected entangled pair states and the classification of quantum phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buerschaper, Oliver, E-mail: obuerschaper@perimeterinstitute.ca

We introduce a class of projected entangled pair states (PEPS) which is based on a group symmetry twisted by a 3-cocycle of the group. This twisted symmetry is expressed as a matrix product operator (MPO) with bond dimension greater than 1 and acts on the virtual boundary of a PEPS tensor. We show that it gives rise to a new standard form for PEPS from which we construct a family of local Hamiltonians which are gapped, frustration-free and include fixed points of the renormalization group flow. Based on this insight, we advance the classification of 2D gapped quantum spin systems bymore » showing how this new standard form for PEPS determines the emergent topological order of these local Hamiltonians. Specifically, we identify their universality class as DIJKGRAAF–WITTEN topological quantum field theory (TQFT). - Highlights: • We introduce a new standard form for projected entangled pair states via a twisted group symmetry which is given by nontrivial matrix product operators. • We construct a large family of gapped, frustration-free Hamiltonians in two dimensions from this new standard form. • We rigorously show how this new standard form for low energy states determines the emergent topological order.« less

Progress report on Nuclear Density project with Lawrence Livermore National Lab Year 2010

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, C W; Krastev, P; Ormand, W E

2011-03-11

The main goal for year 2010 was to improve parallelization of the configuration interaction code BIGSTICK, co-written by W. Erich Ormand (LLNL) and Calvin W. Johnson (SDSU), with the parallelization carried out primarily by Plamen Krastev, a postdoc at SDSU and funded in part by this grant. The central computational algorithm is the Lanczos algorithm, which consists of a matrix-vector multiplication (matvec), followed by a Gram-Schmidt reorthogonalization.

Machine learning spatial geometry from entanglement features

NASA Astrophysics Data System (ADS)

You, Yi-Zhuang; Yang, Zhao; Qi, Xiao-Liang

2018-02-01

Motivated by the close relations of the renormalization group with both the holography duality and the deep learning, we propose that the holographic geometry can emerge from deep learning the entanglement feature of a quantum many-body state. We develop a concrete algorithm, call the entanglement feature learning (EFL), based on the random tensor network (RTN) model for the tensor network holography. We show that each RTN can be mapped to a Boltzmann machine, trained by the entanglement entropies over all subregions of a given quantum many-body state. The goal is to construct the optimal RTN that best reproduce the entanglement feature. The RTN geometry can then be interpreted as the emergent holographic geometry. We demonstrate the EFL algorithm on a 1D free fermion system and observe the emergence of the hyperbolic geometry (AdS3 spatial geometry) as we tune the fermion system towards the gapless critical point (CFT2 point).

Block LU factorization

NASA Technical Reports Server (NTRS)

Demmel, James W.; Higham, Nicholas J.; Schreiber, Robert S.

1992-01-01

Many of the currently popular 'block algorithms' are scalar algorithms in which the operations have been grouped and reordered into matrix operations. One genuine block algorithm in practical use is block LU factorization, and this has recently been shown by Demmel and Higham to be unstable in general. It is shown here that block LU factorization is stable if A is block diagonally dominant by columns. Moreover, for a general matrix the level of instability in block LU factorization can be founded in terms of the condition number kappa(A) and the growth factor for Gaussian elimination without pivoting. A consequence is that block LU factorization is stable for a matrix A that is symmetric positive definite or point diagonally dominant by rows or columns as long as A is well-conditioned.

Renormalization of QCD in the interpolating momentum subtraction scheme at three loops

NASA Astrophysics Data System (ADS)

Gracey, J. A.; Simms, R. M.

2018-04-01

We introduce a more general set of kinematic renormalization schemes than the original momentum subtraction schemes of Celmaster and Gonsalves. These new schemes will depend on a parameter ω , which tags the external momentum of one of the legs of the three-point vertex functions in QCD. In each of the three new schemes, we renormalize QCD in the Landau and maximal Abelian gauges and establish the three-loop renormalization group functions in each gauge. For an application, we evaluate two critical exponents at the Banks-Zaks fixed point and demonstrate that their values appear to be numerically scheme independent in a subrange of the conformal window.

Renormalization group analysis of dipolar Heisenberg model on square lattice

NASA Astrophysics Data System (ADS)

Keleş, Ahmet; Zhao, Erhai

2018-06-01

We present a detailed functional renormalization group analysis of spin-1/2 dipolar Heisenberg model on square lattice. This model is similar to the well-known J1-J2 model and describes the pseudospin degrees of freedom of polar molecules confined in deep optical lattice with long-range anisotropic dipole-dipole interactions. Previous study of this model based on tensor network ansatz indicates a paramagnetic ground state for certain dipole tilting angles which can be tuned in experiments to control the exchange couplings. The tensor ansatz formulated on a small cluster unit cell is inadequate to describe the spiral order, and therefore the phase diagram at high azimuthal tilting angles remains undetermined. Here, we obtain the full phase diagram of the model from numerical pseudofermion functional renormalization group calculations. We show that an extended quantum paramagnetic phase is realized between the Néel and stripe/spiral phases. In this region, the spin susceptibility flows smoothly down to the lowest numerical renormalization group scales with no sign of divergence or breakdown of the flow, in sharp contrast to the flow towards the long-range-ordered phases. Our results provide further evidence that the dipolar Heisenberg model is a fertile ground for quantum spin liquids.

Renormalization group naturalness of GUT Higgs potentials

NASA Astrophysics Data System (ADS)

Allanach, B. C.; Amelino-Camelia, G.; Philipsen, O.; Pisanti, O.; Rosa, L.

1999-01-01

We analyze the symmetry-breaking patterns of grand unified theories from the point of view of a recently proposed criterion of renormalization-group naturalness. We perform the analysis on simple non-SUSY SU(5) and SO(10) and SUSY SU(5) GUTs. We find that the naturalness criterion can favor spontaneous symmetry breaking in the direction of the smallest of the maximal little groups. Some differences between theories with and without supersymmetry are also emphasized.

Low-memory iterative density fitting.

PubMed

Grajciar, Lukáš

2015-07-30

A new low-memory modification of the density fitting approximation based on a combination of a continuous fast multipole method (CFMM) and a preconditioned conjugate gradient solver is presented. Iterative conjugate gradient solver uses preconditioners formed from blocks of the Coulomb metric matrix that decrease the number of iterations needed for convergence by up to one order of magnitude. The matrix-vector products needed within the iterative algorithm are calculated using CFMM, which evaluates them with the linear scaling memory requirements only. Compared with the standard density fitting implementation, up to 15-fold reduction of the memory requirements is achieved for the most efficient preconditioner at a cost of only 25% increase in computational time. The potential of the method is demonstrated by performing density functional theory calculations for zeolite fragment with 2592 atoms and 121,248 auxiliary basis functions on a single 12-core CPU workstation. © 2015 Wiley Periodicals, Inc.

An isometric muscle force estimation framework based on a high-density surface EMG array and an NMF algorithm

NASA Astrophysics Data System (ADS)

Huang, Chengjun; Chen, Xiang; Cao, Shuai; Qiu, Bensheng; Zhang, Xu

2017-08-01

Objective. To realize accurate muscle force estimation, a novel framework is proposed in this paper which can extract the input of the prediction model from the appropriate activation area of the skeletal muscle. Approach. Surface electromyographic (sEMG) signals from the biceps brachii muscle during isometric elbow flexion were collected with a high-density (HD) electrode grid (128 channels) and the external force at three contraction levels was measured at the wrist synchronously. The sEMG envelope matrix was factorized into a matrix of basis vectors with each column representing an activation pattern and a matrix of time-varying coefficients by a nonnegative matrix factorization (NMF) algorithm. The activation pattern with the highest activation intensity, which was defined as the sum of the absolute values of the time-varying coefficient curve, was considered as the major activation pattern, and its channels with high weighting factors were selected to extract the input activation signal of a force estimation model based on the polynomial fitting technique. Main results. Compared with conventional methods using the whole channels of the grid, the proposed method could significantly improve the quality of force estimation and reduce the electrode number. Significance. The proposed method provides a way to find proper electrode placement for force estimation, which can be further employed in muscle heterogeneity analysis, myoelectric prostheses and the control of exoskeleton devices.

Developing the fuzzy c-means clustering algorithm based on maximum entropy for multitarget tracking in a cluttered environment

NASA Astrophysics Data System (ADS)

Chen, Xiao; Li, Yaan; Yu, Jing; Li, Yuxing

2018-01-01

For fast and more effective implementation of tracking multiple targets in a cluttered environment, we propose a multiple targets tracking (MTT) algorithm called maximum entropy fuzzy c-means clustering joint probabilistic data association that combines fuzzy c-means clustering and the joint probabilistic data association (PDA) algorithm. The algorithm uses the membership value to express the probability of the target originating from measurement. The membership value is obtained through fuzzy c-means clustering objective function optimized by the maximum entropy principle. When considering the effect of the public measurement, we use a correction factor to adjust the association probability matrix to estimate the state of the target. As this algorithm avoids confirmation matrix splitting, it can solve the high computational load problem of the joint PDA algorithm. The results of simulations and analysis conducted for tracking neighbor parallel targets and cross targets in a different density cluttered environment show that the proposed algorithm can realize MTT quickly and efficiently in a cluttered environment. Further, the performance of the proposed algorithm remains constant with increasing process noise variance. The proposed algorithm has the advantages of efficiency and low computational load, which can ensure optimum performance when tracking multiple targets in a dense cluttered environment.

Covariant Derivatives and the Renormalization Group Equation

NASA Astrophysics Data System (ADS)

Dolan, Brian P.

The renormalization group equation for N-point correlation functions can be interpreted in a geometrical manner as an equation for Lie transport of amplitudes in the space of couplings. The vector field generating the diffeomorphism has components given by the β functions of the theory. It is argued that this simple picture requires modification whenever any one of the points at which the amplitude is evaluated becomes close to any other. This modification necessitates the introduction of a connection on the space of couplings and new terms appear in the renormalization group equation involving covariant derivatives of the β function and the curvature associated with the connection. It is shown how the connection is related to the operator product expansion coefficients, but there remains an arbitrariness in its definition.

Renormalization group flow of the Higgs potential.

PubMed

Gies, Holger; Sondenheimer, René

2018-03-06

We summarize results for local and global properties of the effective potential for the Higgs boson obtained from the functional renormalization group, which allows one to describe the effective potential as a function of both scalar field amplitude and renormalization group scale. This sheds light onto the limitations of standard estimates which rely on the identification of the two scales and helps in clarifying the origin of a possible property of meta-stability of the Higgs potential. We demonstrate that the inclusion of higher-dimensional operators induced by an underlying theory at a high scale (GUT or Planck scale) can relax the conventional lower bound on the Higgs mass derived from the criterion of absolute stability.This article is part of the Theo Murphy meeting issue 'Higgs cosmology'. © 2018 The Author(s).

Dual fermionic variables and renormalization group approach to junctions of strongly interacting quantum wires

NASA Astrophysics Data System (ADS)

Giuliano, Domenico; Nava, Andrea

2015-09-01

Making a combined use of bosonization and fermionization techniques, we build nonlocal transformations between dual fermion operators, describing junctions of strongly interacting spinful one-dimensional quantum wires. Our approach allows for trading strongly interacting (in the original coordinates) fermionic Hamiltonians for weakly interacting (in the dual coordinates) ones. It enables us to generalize to the strongly interacting regime the fermionic renormalization group approach to weakly interacting junctions. As a result, on one hand, we are able to pertinently complement the information about the phase diagram of the junction obtained within the bosonization approach; on the other hand, we map out the full crossover of the conductance tensors between any two fixed points in the phase diagram connected by a renormalization group trajectory.

Development of tight-binding based GW algorithm and its computational implementation for graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Majidi, Muhammad Aziz; NUSNNI-NanoCore, Department of Physics, National University of Singapore; Singapore Synchrotron Light Source

Graphene has been a hot subject of research in the last decade as it holds a promise for various applications. One interesting issue is whether or not graphene should be classified into a strongly or weakly correlated system, as the optical properties may change upon several factors, such as the substrate, voltage bias, adatoms, etc. As the Coulomb repulsive interactions among electrons can generate the correlation effects that may modify the single-particle spectra (density of states) and the two-particle spectra (optical conductivity) of graphene, we aim to explore such interactions in this study. The understanding of such correlation effects ismore » important because eventually they play an important role in inducing the effective attractive interactions between electrons and holes that bind them into excitons. We do this study theoretically by developing a GW method implemented on the basis of the tight-binding (TB) model Hamiltonian. Unlike the well-known GW method developed within density functional theory (DFT) framework, our TB-based GW implementation may serve as an alternative technique suitable for systems which Hamiltonian is to be constructed through a tight-binding based or similar models. This study includes theoretical formulation of the Green’s function G, the renormalized interaction function W from random phase approximation (RPA), and the corresponding self energy derived from Feynman diagrams, as well as the development of the algorithm to compute those quantities. As an evaluation of the method, we perform calculations of the density of states and the optical conductivity of graphene, and analyze the results.« less

Driven similarity renormalization group: Third-order multireference perturbation theory

DOE PAGES

Li, Chenyang; Evangelista, Francesco A.

2017-03-28

Here, a third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented. The DSRG-MRPT3 method has several appealing features: (a) it is intruder free, (b) it is size consistent, (c) it leads to a non-iterative algorithm with O(N 6) scaling, and (d) it includes reference relaxation effects. The DSRG-MRPT3 scheme is benchmarked on the potential energy curves of F 2, H 2O 2, C 2H 6, and N 2 along the F–F, O–O, C–C, and N–N bond dissociation coordinates, respectively. The nonparallelism errors of DSRG-MRPT3 are consistent with those of complete active space third-order perturbationmore » theory and multireference configuration interaction with singles and doubles and show significant improvements over those obtained from DSRG second-order multireference perturbation theory. Our efficient implementation of the DSRG-MRPT3 based on factorized electron repulsion integrals enables studies of medium-sized open-shell organic compounds. This point is demonstrated with computations of the singlet-triplet splitting (Δ ST = E T–E S) of 9,10-anthracyne. At the DSRG-MRPT3 level of theory, our best estimate of the adiabatic Δ ST is 3.9 kcal mol –1, a value that is within 0.1 kcal mol –1 from multireference coupled cluster results.« less

Driven similarity renormalization group: Third-order multireference perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Chenyang; Evangelista, Francesco A.

Here, a third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented. The DSRG-MRPT3 method has several appealing features: (a) it is intruder free, (b) it is size consistent, (c) it leads to a non-iterative algorithm with O(N 6) scaling, and (d) it includes reference relaxation effects. The DSRG-MRPT3 scheme is benchmarked on the potential energy curves of F 2, H 2O 2, C 2H 6, and N 2 along the F–F, O–O, C–C, and N–N bond dissociation coordinates, respectively. The nonparallelism errors of DSRG-MRPT3 are consistent with those of complete active space third-order perturbationmore » theory and multireference configuration interaction with singles and doubles and show significant improvements over those obtained from DSRG second-order multireference perturbation theory. Our efficient implementation of the DSRG-MRPT3 based on factorized electron repulsion integrals enables studies of medium-sized open-shell organic compounds. This point is demonstrated with computations of the singlet-triplet splitting (Δ ST = E T–E S) of 9,10-anthracyne. At the DSRG-MRPT3 level of theory, our best estimate of the adiabatic Δ ST is 3.9 kcal mol –1, a value that is within 0.1 kcal mol –1 from multireference coupled cluster results.« less

Quantum corrections in thermal states of fermions on anti-de Sitter space-time

NASA Astrophysics Data System (ADS)

Ambruş, Victor E.; Winstanley, Elizabeth

2017-12-01

We study the energy density and pressure of a relativistic thermal gas of massless fermions on four-dimensional Minkowski and anti-de Sitter space-times using relativistic kinetic theory. The corresponding quantum field theory quantities are given by components of the renormalized expectation value of the stress-energy tensor operator acting on a thermal state. On Minkowski space-time, the renormalized vacuum expectation value of the stress-energy tensor is by definition zero, while on anti-de Sitter space-time the vacuum contribution to this expectation value is in general nonzero. We compare the properties of the vacuum and thermal expectation values of the energy density and pressure for massless fermions and discuss the circumstances in which the thermal contribution dominates over the vacuum one.

Conductance scaling of junctions of Luttinger-liquid wires out of equilibrium

NASA Astrophysics Data System (ADS)

Aristov, D. N.; Wölfle, P.

2018-05-01

We develop the renormalization group theory of the conductances of N -lead junctions of spinless Luttinger-liquid wires as functions of bias voltages applied to N independent Fermi-liquid reservoirs. Based on the perturbative results up to second order in the interaction we demonstrate that the conductances obey scaling. The corresponding renormalization group β functions are derived up to second order.

Emergent supersymmetry in the marginal deformations of $$\\mathcal{N}=4$$ SYM

DOE PAGES

Jin, Qingjun

2016-10-24

Here, we study the one loop renormalization group flow of the marginal deformations ofmore » $$\\mathcal{N}=4$$ SYM theory using the a-function. We found that in the planar limit some non-supersymmetric deformations flow to the supersymmetric infrared fixed points described by the Leigh-Strassler theory. This means supersymmetry emerges as a result of renormalization group flow.« less

Representation of Renormalization Group Functions By Nonsingular Integrals in a Model of the Critical Dynamics of Ferromagnets: The Fourth Order of The ɛ-Expansion

NASA Astrophysics Data System (ADS)

Adzhemyan, L. Ts.; Vorob'eva, S. E.; Ivanova, E. V.; Kompaniets, M. V.

2018-04-01

Using the representation for renormalization group functions in terms of nonsingular integrals, we calculate the dynamical critical exponents in the model of critical dynamics of ferromagnets in the fourth order of the ɛ-expansion. We calculate the Feynman diagrams using the sector decomposition technique generalized to critical dynamics problems.

Machine learning with quantum relative entropy

NASA Astrophysics Data System (ADS)

Tsuda, Koji

2009-12-01

Density matrices are a central tool in quantum physics, but it is also used in machine learning. A positive definite matrix called kernel matrix is used to represent the similarities between examples. Positive definiteness assures that the examples are embedded in an Euclidean space. When a positive definite matrix is learned from data, one has to design an update rule that maintains the positive definiteness. Our update rule, called matrix exponentiated gradient update, is motivated by the quantum relative entropy. Notably, the relative entropy is an instance of Bregman divergences, which are asymmetric distance measures specifying theoretical properties of machine learning algorithms. Using the calculus commonly used in quantum physics, we prove an upperbound of the generalization error of online learning.

Short-range correlations in carbon-12, oxygen-16, and neon-20: Intrinsic properties

NASA Technical Reports Server (NTRS)

Braley, R. C.; Ford, W. F.; Becker, R. L.; Patterson, M. R.

1972-01-01

The Brueckner-Hartree-Fock (BHF) method has been applied to nuclei whose intrinsic structure is nonspherical. Reaction matrix elements were calculated as functions of starting energy for the Hamada-Johnston interaction using the Pauli operator appropriate to O-16 and a shifted oscillator spectrum for virtual excited states. Binding energies, single particle energies, radii, and shape deformations of the intrinsic state, in ordinary as well as renormalized BHF, are discussed and compared with previous HF studies and with experiment when possible. Results are presented for C-12, 0-16 and Ne-20. It is found that the binding energies and radii are too small, but that separation energies are well reproduced when the renormalized theory is used.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-innermore » product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.« less

Effective scalar field theory and reduction of couplings

NASA Astrophysics Data System (ADS)

Atance, Mario; Cortés, José Luis

1997-09-01

A general discussion of the renormalization of the quantum theory of a scalar field as an effective field theory is presented. The renormalization group equations in a mass-independent renormalization scheme allow us to identify the possibility to go beyond the renormalizable φ4 theory without losing its predictive power. It is shown that there is a minimal extension with just one additional free parameter (the mass scale of the effective theory expansion) and some of its properties are discussed.

Callan-Symanzik equations for infrared Yang-Mills theory

NASA Astrophysics Data System (ADS)

Weber, Axel; Dall'Olio, Pietro

2017-12-01

Dyson-Schwinger equations have been successful in determining the correlation functions in Yang-Mills theory in the Landau gauge, in the infrared regime. We argue that similar results can be obtained, in a technically simpler way, with Callan-Symanzik renormalization group equations. We present generalizations of the infrared safe renormalization scheme proposed by Tissier and Wschebor in 2011, and show how the renormalization scheme dependence can be used to improve the matching to the existing lattice data for the gluon and ghost propagators.

A hybrid method for transient wave propagation in a multilayered solid

NASA Astrophysics Data System (ADS)

Tian, Jiayong; Xie, Zhoumin

2009-08-01

We present a hybrid method for the evaluation of transient elastic-wave propagation in a multilayered solid, integrating reverberation matrix method with the theory of generalized rays. Adopting reverberation matrix formulation, Laplace-Fourier domain solutions of elastic waves in the multilayered solid are expanded into the sum of a series of generalized-ray group integrals. Each generalized-ray group integral containing Kth power of reverberation matrix R represents the set of K-times reflections and refractions of source waves arriving at receivers in the multilayered solid, which was computed by fast inverse Laplace transform (FILT) and fast Fourier transform (FFT) algorithms. However, the calculation burden and low precision of FILT-FFT algorithm limit the application of reverberation matrix method. In this paper, we expand each of generalized-ray group integrals into the sum of a series of generalized-ray integrals, each of which is accurately evaluated by Cagniard-De Hoop method in the theory of generalized ray. The numerical examples demonstrate that the proposed method makes it possible to calculate the early-time transient response in the complex multilayered-solid configuration efficiently.

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro, E-mail: stener@univ.trieste.it

2015-07-14

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The methodmore » has been applied to very different systems in nature and size (from H{sub 2} to [Au{sub 147}]{sup −}). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.« less

Progress on Complex Langevin simulations of a finite density matrix model for QCD

NASA Astrophysics Data System (ADS)

Bloch, Jacques; Glesaaen, Jonas; Verbaarschot, Jacobus; Zafeiropoulos, Savvas

2018-03-01

We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplemented with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.

An extended affinity propagation clustering method based on different data density types.

PubMed

Zhao, XiuLi; Xu, WeiXiang

2015-01-01

Affinity propagation (AP) algorithm, as a novel clustering method, does not require the users to specify the initial cluster centers in advance, which regards all data points as potential exemplars (cluster centers) equally and groups the clusters totally by the similar degree among the data points. But in many cases there exist some different intensive areas within the same data set, which means that the data set does not distribute homogeneously. In such situation the AP algorithm cannot group the data points into ideal clusters. In this paper, we proposed an extended AP clustering algorithm to deal with such a problem. There are two steps in our method: firstly the data set is partitioned into several data density types according to the nearest distances of each data point; and then the AP clustering method is, respectively, used to group the data points into clusters in each data density type. Two experiments are carried out to evaluate the performance of our algorithm: one utilizes an artificial data set and the other uses a real seismic data set. The experiment results show that groups are obtained more accurately by our algorithm than OPTICS and AP clustering algorithm itself.

Renormalization Group scale-setting in astrophysical systems

NASA Astrophysics Data System (ADS)

Domazet, Silvije; Štefančić, Hrvoje

2011-09-01

A more general scale-setting procedure for General Relativity with Renormalization Group corrections is proposed. Theoretical aspects of the scale-setting procedure and the interpretation of the Renormalization Group running scale are discussed. The procedure is elaborated for several highly symmetric systems with matter in the form of an ideal fluid and for two models of running of the Newton coupling and the cosmological term. For a static spherically symmetric system with the matter obeying the polytropic equation of state the running scale-setting is performed analytically. The obtained result for the running scale matches the Ansatz introduced in a recent paper by Rodrigues, Letelier and Shapiro which provides an excellent explanation of rotation curves for a number of galaxies. A systematic explanation of the galaxy rotation curves using the scale-setting procedure introduced in this Letter is identified as an important future goal.

Renormalization of the weak hadronic current in the nuclear medium

NASA Astrophysics Data System (ADS)

Siiskonen, T.; Hjorth-Jensen, M.; Suhonen, J.

2001-05-01

The renormalization of the weak charge-changing hadronic current as a function of the reaction energy release is studied at the nucleonic level. We have calculated the average quenching factors for each type of current (vector, axial vector, and induced pseudoscalar). The obtained quenching in the axial vector part is, at zero momentum transfer, 19% for the 1s0d shell and 23% in the 1p0f shell. We have extended the calculations also to heavier systems such as 56Ni and 100Sn, where we obtain stronger quenchings, 44% and 59%, respectively. Gamow-Teller-type transitions are discussed, along with the higher-order matrix elements. The quenching factors are constant up to roughly 60 MeV momentum transfer. Therefore the use of energy-independent quenching factors in beta decay is justified. We also found that going beyond the zeroth and first order operators (in inverse nucleon mass) does not give any substantial contribution. The extracted renormalization to the ratio CP/CA at q=100 MeV is -3.5%, -7.1%, -28.6%, and +8.7% for mass 16, 40, 56, and 100, respectively.

Monte Carlo Study of Four-Dimensional Self-avoiding Walks of up to One Billion Steps

NASA Astrophysics Data System (ADS)

Clisby, Nathan

2018-04-01

We study self-avoiding walks on the four-dimensional hypercubic lattice via Monte Carlo simulations of walks with up to one billion steps. We study the expected logarithmic corrections to scaling, and find convincing evidence in support the scaling form predicted by the renormalization group, with an estimate for the power of the logarithmic factor of 0.2516(14), which is consistent with the predicted value of 1/4. We also characterize the behaviour of the pivot algorithm for sampling four dimensional self-avoiding walks, and conjecture that the probability of a pivot move being successful for an N-step walk is O([ log N ]^{-1/4}).

Spin-orbital quantum liquid on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

Integrability in heavy quark effective theory

NASA Astrophysics Data System (ADS)

Braun, Vladimir M.; Ji, Yao; Manashov, Alexander N.

2018-06-01

It was found that renormalization group equations in the heavy-quark effective theory (HQET) for the operators involving one effective heavy quark and light degrees of freedom are completely integrable in some cases and are related to spin chain models with the Hamiltonian commuting with the nondiagonal entry C( u) of the monodromy matrix. In this work we provide a more complete mathematical treatment of such spin chains in the QISM framework. We also discuss the relation of integrable models that appear in the HQET context with the large-spin limit of integrable models in QCD with light quarks. We find that the conserved charges and the "ground state" wave functions in HQET models can be obtained from the light-quark counterparts in a certain scaling limit.

Phases of unstable conifolds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Narayan, K.

2007-03-15

We explore the phase structure induced by closed string tachyon condensation of toric nonsupersymmetric conifold-like singularities described by an integral charge matrix Q=(n{sub 1}n{sub 2}-n{sub 3}-n{sub 4}), n{sub i}>0, iQ{sub i}{ne}0, initiated by Narayan [J. High Energy Phys. 03 (2006) 036]. Using gauged linear sigma model renormalization group flows and toric geometry techniques, we see a cascadelike phase structure containing decays to lower order conifold-like singularities, including, in particular, the supersymmetric conifold and the Y{sup pq} spaces. This structure is consistent with the Type II GSO projection obtained previously for these singularities. Transitions between the various phases of these geometriesmore » include flips and flops.« less

Remarks on the renormalization group in statistical fluid dynamics

NASA Astrophysics Data System (ADS)

Fournier, J.-D.; Frisch, U.

1983-08-01

A variant of the renormalization group is applied to the problem of randomly forced fluids studied by Forster, Nelson, and Stephen

Anomalous scaling of passive scalar fields advected by the Navier-Stokes velocity ensemble: effects of strong compressibility and large-scale anisotropy.

PubMed

Antonov, N V; Kostenko, M M

2014-12-01

The field theoretic renormalization group and the operator product expansion are applied to two models of passive scalar quantities (the density and the tracer fields) advected by a random turbulent velocity field. The latter is governed by the Navier-Stokes equation for compressible fluid, subject to external random force with the covariance ∝δ(t-t')k(4-d-y), where d is the dimension of space and y is an arbitrary exponent. The original stochastic problems are reformulated as multiplicatively renormalizable field theoretic models; the corresponding renormalization group equations possess infrared attractive fixed points. It is shown that various correlation functions of the scalar field, its powers and gradients, demonstrate anomalous scaling behavior in the inertial-convective range already for small values of y. The corresponding anomalous exponents, identified with scaling (critical) dimensions of certain composite fields ("operators" in the quantum-field terminology), can be systematically calculated as series in y. The practical calculation is performed in the leading one-loop approximation, including exponents in anisotropic contributions. It should be emphasized that, in contrast to Gaussian ensembles with finite correlation time, the model and the perturbation theory presented here are manifestly Galilean covariant. The validity of the one-loop approximation and comparison with Gaussian models are briefly discussed.

Nonequilibrium Kondo effect by the equilibrium numerical renormalization group method: The hybrid Anderson model subject to a finite spin bias

NASA Astrophysics Data System (ADS)

Fang, Tie-Feng; Guo, Ai-Min; Sun, Qing-Feng

2018-06-01

We investigate Kondo correlations in a quantum dot with normal and superconducting electrodes, where a spin bias voltage is applied across the device and the local interaction U is either attractive or repulsive. When the spin current is blockaded in the large-gap regime, this nonequilibrium strongly correlated problem maps into an equilibrium model solvable by the numerical renormalization group method. The Kondo spectra with characteristic splitting due to the nonequilibrium spin accumulation are thus obtained at high precision. It is shown that while the bias-induced decoherence of the spin Kondo effect is partially compensated by the superconductivity, the charge Kondo effect is enhanced out of equilibrium and undergoes an additional splitting by the superconducting proximity effect, yielding four Kondo peaks in the local spectral density. In the charge Kondo regime, we find a universal scaling of charge conductance in this hybrid device under different spin biases. The universal conductance as a function of the coupling to the superconducting lead is peaked at and hence directly measures the Kondo temperature. Our results are of direct relevance to recent experiments realizing a negative-U charge Kondo effect in hybrid oxide quantum dots [Nat. Commun. 8, 395 (2017), 10.1038/s41467-017-00495-7].

Interplay between Magnetism, Superconductivity, and Orbital Order in 5-Pocket Model for Iron-Based Superconductors: Parquet Renormalization Group Study.

PubMed

Classen, Laura; Xing, Rui-Qi; Khodas, Maxim; Chubukov, Andrey V

2017-01-20

We report the results of the parquet renormalization group (RG) analysis of the phase diagram of the most general 5-pocket model for Fe-based superconductors. We use as an input the orbital structure of excitations near the five pockets made out of d_{xz}, d_{yz}, and d_{xy} orbitals and argue that there are 40 different interactions between low-energy fermions in the orbital basis. All interactions flow under the RG, as one progressively integrates out fermions with higher energies. We find that the low-energy behavior is amazingly simple, despite the large number of interactions. Namely, at low energies the full 5-pocket model effectively reduces either to a 3-pocket model made of one d_{xy} hole pocket and two electron pockets or a 4-pocket model made of two d_{xz}/d_{yz} hole pockets and two electron pockets. The leading instability in the effective 4-pocket model is a spontaneous orbital (nematic) order, followed by s^{+-} superconductivity. In the effective 3-pocket model, orbital fluctuations are weaker, and the system develops either s^{+-} superconductivity or a stripe spin-density wave. In the latter case, nematicity is induced by composite spin fluctuations.

Multiscale Monte Carlo equilibration: Two-color QCD with two fermion flavors

DOE PAGES

Detmold, William; Endres, Michael G.

2016-12-02

In this study, we demonstrate the applicability of a recently proposed multiscale thermalization algorithm to two-color quantum chromodynamics (QCD) with two mass-degenerate fermion flavors. The algorithm involves refining an ensemble of gauge configurations that had been generated using a renormalization group (RG) matched coarse action, thereby producing a fine ensemble that is close to the thermalized distribution of a target fine action; the refined ensemble is subsequently rethermalized using conventional algorithms. Although the generalization of this algorithm from pure Yang-Mills theory to QCD with dynamical fermions is straightforward, we find that in the latter case, the method is susceptible tomore » numerical instabilities during the initial stages of rethermalization when using the hybrid Monte Carlo algorithm. We find that these instabilities arise from large fermion forces in the evolution, which are attributed to an accumulation of spurious near-zero modes of the Dirac operator. We propose a simple strategy for curing this problem, and demonstrate that rapid thermalization--as probed by a variety of gluonic and fermionic operators--is possible with the use of this solution. Also, we study the sensitivity of rethermalization rates to the RG matching of the coarse and fine actions, and identify effective matching conditions based on a variety of measured scales.« less

Ab initio excited states from the in-medium similarity renormalization group

NASA Astrophysics Data System (ADS)

Parzuchowski, N. M.; Morris, T. D.; Bogner, S. K.

2017-04-01

We present two new methods for performing ab initio calculations of excited states for closed-shell systems within the in-medium similarity renormalization group (IMSRG) framework. Both are based on combining the IMSRG with simple many-body methods commonly used to target excited states, such as the Tamm-Dancoff approximation (TDA) and equations-of-motion (EOM) techniques. In the first approach, a two-step sequential IMSRG transformation is used to drive the Hamiltonian to a form where a simple TDA calculation (i.e., diagonalization in the space of 1 p 1 h excitations) becomes exact for a subset of eigenvalues. In the second approach, EOM techniques are applied to the IMSRG ground-state-decoupled Hamiltonian to access excited states. We perform proof-of-principle calculations for parabolic quantum dots in two dimensions and the closed-shell nuclei 16O and 22O. We find that the TDA-IMSRG approach gives better accuracy than the EOM-IMSRG when calculations converge, but it is otherwise lacking the versatility and numerical stability of the latter. Our calculated spectra are in reasonable agreement with analogous EOM-coupled-cluster calculations. This work paves the way for more interesting applications of the EOM-IMSRG approach to calculations of consistently evolved observables such as electromagnetic strength functions and nuclear matrix elements, and extensions to nuclei within one or two nucleons of a closed shell by generalizing the EOM ladder operator to include particle-number nonconserving terms.

Fate of superconductivity in three-dimensional disordered Luttinger semimetals

NASA Astrophysics Data System (ADS)

Mandal, Ipsita

2018-05-01

Superconducting instability can occur in three-dimensional quadratic band crossing semimetals only at a finite coupling strength due to the vanishing of density of states at the quadratic band touching point. Since realistic materials are always disordered to some extent, we study the effect of short-ranged-correlated disorder on this superconducting quantum critical point using a controlled loop-expansion applying dimensional regularization. The renormalization group (RG) scheme allows us to determine the RG flows of the various interaction strengths and shows that disorder destroys the superconducting quantum critical point. In fact, the system exhibits a runaway flow to strong disorder.

An Introduction to Computational Physics

NASA Astrophysics Data System (ADS)

Pang, Tao

2010-07-01

Preface to first edition; Preface; Acknowledgements; 1. Introduction; 2. Approximation of a function; 3. Numerical calculus; 4. Ordinary differential equations; 5. Numerical methods for matrices; 6. Spectral analysis; 7. Partial differential equations; 8. Molecular dynamics simulations; 9. Modeling continuous systems; 10. Monte Carlo simulations; 11. Genetic algorithm and programming; 12. Numerical renormalization; References; Index.

QCD In Extreme Conditions

NASA Astrophysics Data System (ADS)

Wilczek, Frank

Introduction Symmetry and the Phenomena of QCD Apparent and Actual Symmetries Asymptotic Freedom Confinement Chiral Symmetry Breaking Chiral Anomalies and Instantons High Temperature QCD: Asymptotic Properties Significance of High Temperature QCD Numerical Indications for Quasi-Free Behavior Ideas About Quark-Gluon Plasma Screening Versus Confinement Models of Chiral Symmetry Breaking More Refined Numerical Experiments High-Temperature QCD: Phase Transitions Yoga of Phase Transitions and Order Parameters Application to Glue Theories Application to Chiral Transitions Close Up on Two Flavors A Genuine Critical Point! (?) High-Density QCD: Methods Hopes, Doubts, and Fruition Another Renormalization Group Pairing Theory Taming the Magnetic Singularity High-Density QCD: Color-Flavor Locking and Quark-Hadron Continuity Gauge Symmetry (Non)Breaking Symmetry Accounting Elementary Excitations A Modified Photon Quark-Hadron Continuity Remembrance of Things Past More Quarks Fewer Quarks and Reality

Fixing the fixed-point system—Applying Dynamic Renormalization Group to systems with long-range interactions

NASA Astrophysics Data System (ADS)

Katzav, Eytan

2013-04-01

In this paper, a mode of using the Dynamic Renormalization Group (DRG) method is suggested in order to cope with inconsistent results obtained when applying it to a continuous family of one-dimensional nonlocal models. The key observation is that the correct fixed-point dynamical system has to be identified during the analysis in order to account for all the relevant terms that are generated under renormalization. This is well established for static problems, however poorly implemented in dynamical ones. An application of this approach to a nonlocal extension of the Kardar-Parisi-Zhang equation resolves certain problems in one-dimension. Namely, obviously problematic predictions are eliminated and the existing exact analytic results are recovered.

A functional renormalization method for wave propagation in random media

NASA Astrophysics Data System (ADS)

Lamagna, Federico; Calzetta, Esteban

2017-08-01

We develop the exact renormalization group approach as a way to evaluate the effective speed of the propagation of a scalar wave in a medium with random inhomogeneities. We use the Martin-Siggia-Rose formalism to translate the problem into a non equilibrium field theory one, and then consider a sequence of models with a progressively lower infrared cutoff; in the limit where the cutoff is removed we recover the problem of interest. As a test of the formalism, we compute the effective dielectric constant of an homogeneous medium interspersed with randomly located, interpenetrating bubbles. A simple approximation to the renormalization group equations turns out to be equivalent to a self-consistent two-loops evaluation of the effective dielectric constant.

Improved hybrid algorithm with Gaussian basis sets and plane waves: First-principles calculations of ethylene adsorption on β-SiC(001)-(3×2)

NASA Astrophysics Data System (ADS)

Wieferink, Jürgen; Krüger, Peter; Pollmann, Johannes

2006-11-01

We present an algorithm for DFT calculations employing Gaussian basis sets for the wave function and a Fourier basis for the potential representation. In particular, a numerically very efficient calculation of the local potential matrix elements and the charge density is described. Special emphasis is placed on the consequences of periodicity and explicit k -vector dependence. The algorithm is tested by comparison with more straightforward ones for the case of adsorption of ethylene on the silicon-rich SiC(001)-(3×2) surface clearly revealing its substantial advantages. A complete self-consistency cycle is speeded up by roughly one order of magnitude since the calculation of matrix elements and of the charge density are accelerated by factors of 10 and 80, respectively, as compared to their straightforward calculation. Our results for C2H4:SiC(001)-(3×2) show that ethylene molecules preferentially adsorb in on-top positions above Si dimers on the substrate surface saturating both dimer dangling bonds per unit cell. In addition, a twist of the molecules around a surface-perpendicular axis is slightly favored energetically similar to the case of a complete monolayer of ethylene adsorbed on the Si(001)-(2×1) surface.

Singles correlation energy contributions in solids

NASA Astrophysics Data System (ADS)

Klimeš, Jiří; Kaltak, Merzuk; Maggio, Emanuele; Kresse, Georg

2015-09-01

The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being sought and here we explore the relevance of singles contributions for prototypical solid state systems. We set out with a derivation of the random phase approximation using the adiabatic connection and fluctuation dissipation theorem, but contrary to the most commonly used derivation, the density is allowed to vary along the coupling constant integral. This yields results closely paralleling standard perturbation theory. We re-derive the standard singles of Görling-Levy perturbation theory [A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994)], highlight the analogy of our expression to the renormalized singles introduced by Ren and coworkers [Phys. Rev. Lett. 106, 153003 (2011)], and introduce a new approximation for the singles using the density matrix in the random phase approximation. We discuss the physical relevance and importance of singles alongside illustrative examples of simple weakly bonded systems, including rare gas solids (Ne, Ar, Xe), ice, adsorption of water on NaCl, and solid benzene. The effect of singles on covalently and metallically bonded systems is also discussed.

Performance of low-rank QR approximation of the finite element Biot-Savart law

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, D; Fasenfest, B

2006-10-16

In this paper we present a low-rank QR method for evaluating the discrete Biot-Savart law. Our goal is to develop an algorithm that is easily implemented on parallel computers. It is assumed that the known current density and the unknown magnetic field are both expressed in a finite element expansion, and we wish to compute the degrees-of-freedom (DOF) in the basis function expansion of the magnetic field. The matrix that maps the current DOF to the field DOF is full, but if the spatial domain is properly partitioned the matrix can be written as a block matrix, with blocks representingmore » distant interactions being low rank and having a compressed QR representation. While an octree partitioning of the matrix may be ideal, for ease of parallel implementation we employ a partitioning based on number of processors. The rank of each block (i.e. the compression) is determined by the specific geometry and is computed dynamically. In this paper we provide the algorithmic details and present computational results for large-scale computations.« less

Renormalization in Quantum Field Theory and the Riemann-Hilbert Problem I: The Hopf Algebra Structure of Graphs and the Main Theorem

NASA Astrophysics Data System (ADS)

Connes, Alain; Kreimer, Dirk

This paper gives a complete selfcontained proof of our result announced in [6] showing that renormalization in quantum field theory is a special instance of a general mathematical procedure of extraction of finite values based on the Riemann-Hilbert problem. We shall first show that for any quantum field theory, the combinatorics of Feynman graphs gives rise to a Hopf algebra which is commutative as an algebra. It is the dual Hopf algebra of the enveloping algebra of a Lie algebra whose basis is labelled by the one particle irreducible Feynman graphs. The Lie bracket of two such graphs is computed from insertions of one graph in the other and vice versa. The corresponding Lie group G is the group of characters of . We shall then show that, using dimensional regularization, the bare (unrenormalized) theory gives rise to a loop where C is a small circle of complex dimensions around the integer dimension D of space-time. Our main result is that the renormalized theory is just the evaluation at z=D of the holomorphic part γ+ of the Birkhoff decomposition of γ. We begin to analyse the group G and show that it is a semi-direct product of an easily understood abelian group by a highly non-trivial group closely tied up with groups of diffeomorphisms. The analysis of this latter group as well as the interpretation of the renormalization group and of anomalous dimensions are the content of our second paper with the same overall title.

An efficient approach to CI: General matrix element formulas for spin-coupled particle-hole excitations

NASA Astrophysics Data System (ADS)

Tavan, Paul; Schulten, Klaus

1980-03-01

A new, efficient algorithm for the evaluation of the matrix elements of the CI Hamiltonian in the basis of spin-coupled ν-fold excitations (over orthonormal orbitals) is developed for even electron systems. For this purpose we construct an orthonormal, spin-adapted CI basis in the framework of second quantization. As a prerequisite, spin and space parts of the fermion operators have to be separated; this makes it possible to introduce the representation theory of the permutation group. The ν-fold excitation operators are Serber spin-coupled products of particle-hole excitations. This construction is also designed for CI calculations from multireference (open-shell) states. The 2N-electron Hamiltonian is expanded in terms of spin-coupled particle-hole operators which map any ν-fold excitation on ν-, and ν±1-, and ν±2-fold excitations. For the calculation of the CI matrix this leaves one with only the evaluation of overlap matrix elements between spin-coupled excitations. This leads to a set of ten general matrix element formulas which contain Serber representation matrices of the permutation group Sν×Sν as parameters. Because of the Serber structure of the CI basis these group-theoretical parameters are kept to a minimum such that they can be stored readily in the central memory of a computer for ν?4 and even for higher excitations. As the computational effort required to obtain the CI matrix elements from the general formulas is very small, the algorithm presented appears to constitute for even electron systems a promising alternative to existing CI methods for multiply excited configurations, e.g., the unitary group approach. Our method makes possible the adaptation of spatial symmetries and the selection of any subset of configurations. The algorithm has been implemented in a computer program and tested extensively for ν?4 and singlet ground and excited states.

Detecting double compressed MPEG videos with the same quantization matrix and synchronized group of pictures structure

NASA Astrophysics Data System (ADS)

Aghamaleki, Javad Abbasi; Behrad, Alireza

2018-01-01

Double compression detection is a crucial stage in digital image and video forensics. However, the detection of double compressed videos is challenging when the video forger uses the same quantization matrix and synchronized group of pictures (GOP) structure during the recompression history to conceal tampering effects. A passive approach is proposed for detecting double compressed MPEG videos with the same quantization matrix and synchronized GOP structure. To devise the proposed algorithm, the effects of recompression on P frames are mathematically studied. Then, based on the obtained guidelines, a feature vector is proposed to detect double compressed frames on the GOP level. Subsequently, sparse representations of the feature vectors are used for dimensionality reduction and enrich the traces of recompression. Finally, a support vector machine classifier is employed to detect and localize double compression in temporal domain. The experimental results show that the proposed algorithm achieves the accuracy of more than 95%. In addition, the comparisons of the results of the proposed method with those of other methods reveal the efficiency of the proposed algorithm.

Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases

NASA Astrophysics Data System (ADS)

Morifuji, Masato

2018-01-01

We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are often required to obtain precise results. Even using state-of-the-art techniques, the Hamiltonian matrix often becomes very large. The large computational time and memory necessary for diagonalization limit the widespread use of band calculations. We show a procedure of deriving a reduced Hamiltonian constructed using a small number of low-energy bases by renormalizing high-energy bases. We demonstrate numerically that the significant speedup of eigenstates evaluation is achieved without losing accuracy.

Method for making 2-electron response reduced density matrices approximately N-representable

NASA Astrophysics Data System (ADS)

Lanssens, Caitlin; Ayers, Paul W.; Van Neck, Dimitri; De Baerdemacker, Stijn; Gunst, Klaas; Bultinck, Patrick

2018-02-01

In methods like geminal-based approaches or coupled cluster that are solved using the projected Schrödinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based on response theory. However, the 2-RDMs from response theory are not N-representable. That is, the response 2-RDM does not correspond to an actual physical N-electron wave function. We present a new algorithm for making these non-N-representable 2-RDMs approximately N-representable, i.e., it has the right symmetry and normalization and it fulfills the P-, Q-, and G-conditions. Next to an algorithm which can be applied to any 2-RDM, we have also developed a 2-RDM optimization procedure specifically for seniority-zero 2-RDMs. We aim to find the 2-RDM with the right properties which is the closest (in the sense of the Frobenius norm) to the non-N-representable 2-RDM by minimizing the square norm of the difference between this initial response 2-RDM and the targeted 2-RDM under the constraint that the trace is normalized and the 2-RDM, Q-matrix, and G-matrix are positive semidefinite, i.e., their eigenvalues are non-negative. Our method is suitable for fixing non-N-representable 2-RDMs which are close to being N-representable. Through the N-representability optimization algorithm we add a small correction to the initial 2-RDM such that it fulfills the most important N-representability conditions.

Renormalization group analysis of B →π form factors with B -meson light-cone sum rules

NASA Astrophysics Data System (ADS)

Shen, Yue-Long; Wei, Yan-Bing; Lü, Cai-Dian

2018-03-01

Within the framework of the B -meson light-cone sum rules, we review the calculation of radiative corrections to the three B →π transition form factors at leading power in Λ /mb. To resum large logarithmic terms, we perform the complete renormalization group evolution of the correlation function. We employ the integral transformation which diagonalizes evolution equations of the jet function and the B -meson light-cone distribution amplitude to solve these evolution equations and obtain renormalization group improved sum rules for the B →π form factors. Results of the form factors are extrapolated to the whole physical q2 region and are compared with that of other approaches. The effect of B -meson three-particle light-cone distribution amplitudes, which will contribute to the form factors at next-to-leading power in Λ /mb at tree level, is not considered in this paper.

Leading temperature dependence of the conductance in Kondo-correlated quantum dots.

PubMed

Aligia, A A

2018-04-18

Using renormalized perturbation theory in the Coulomb repulsion, we derive an analytical expression for the leading term in the temperature dependence of the conductance through a quantum dot described by the impurity Anderson model, in terms of the renormalized parameters of the model. Taking these parameters from the literature, we compare the results with published ones calculated using the numerical renormalization group obtaining a very good agreement. The approach is superior to alternative perturbative treatments. We compare in particular to the results of a simple interpolative perturbation approach.

Progress on Complex Langevin simulations of a finite density matrix model for QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bloch, Jacques; Glesaan, Jonas; Verbaarschot, Jacobus

We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplementedmore » with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.« less

A cubic scaling algorithm for excited states calculations in particle-particle random phase approximation

NASA Astrophysics Data System (ADS)

Lu, Jianfeng; Yang, Haizhao

2017-07-01

The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be suitable. It is thus desirable to reduce the computational cost of pp-RPA so that it can be efficiently applied to larger molecules and even solids. This paper introduces an O (N3) algorithm, where N is the number of orbitals, based on an interpolative separable density fitting technique and the Jacobi-Davidson eigensolver to calculate a few low-lying excitations in the pp-RPA framework. The size of the pp-RPA matrix can also be reduced by keeping only a small portion of orbitals with orbital energy close to the Fermi energy. This reduced system leads to a smaller prefactor of the cubic scaling algorithm, while keeping the accuracy for the low-lying excitation energies.

Neutrinoless double beta decay in chiral effective field theory: lepton number violation at dimension seven

DOE PAGES

Cirigliano, V.; Dekens, W.; de Vries, J.; ...

2017-12-15

Here, we analyze neutrinoless double beta decay (0νββ) within the framework of the Standard Model Effective Field Theory. Apart from the dimension-five Weinberg operator, the first contributions appear at dimension seven. We classify the operators and evolve them to the electroweak scale, where we match them to effective dimension-six, -seven, and -nine operators. In the next step, after renormalization group evolution to the QCD scale, we construct the chiral Lagrangian arising from these operators. We then develop a power-counting scheme and derive the two-nucleon 0νββ currents up to leading order in the power counting for each lepton-number-violating operator. We arguemore » that the leading-order contribution to the decay rate depends on a relatively small number of nuclear matrix elements. We test our power counting by comparing nuclear matrix elements obtained by various methods and by different groups. We find that the power counting works well for nuclear matrix elements calculated from a specific method, while, as in the case of light Majorana neutrino exchange, the overall magnitude of the matrix elements can differ by factors of two to three between methods. We also calculate the constraints that can be set on dimension-seven lepton-number-violating operators from 0νββ experiments and study the interplay between dimension-five and -seven operators, discussing how dimension-seven contributions affect the interpretation of 0νββ in terms of the effective Majorana mass m ββ .« less

Neutrinoless double beta decay in chiral effective field theory: lepton number violation at dimension seven

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cirigliano, V.; Dekens, W.; de Vries, J.

Here, we analyze neutrinoless double beta decay (0νββ) within the framework of the Standard Model Effective Field Theory. Apart from the dimension-five Weinberg operator, the first contributions appear at dimension seven. We classify the operators and evolve them to the electroweak scale, where we match them to effective dimension-six, -seven, and -nine operators. In the next step, after renormalization group evolution to the QCD scale, we construct the chiral Lagrangian arising from these operators. We then develop a power-counting scheme and derive the two-nucleon 0νββ currents up to leading order in the power counting for each lepton-number-violating operator. We arguemore » that the leading-order contribution to the decay rate depends on a relatively small number of nuclear matrix elements. We test our power counting by comparing nuclear matrix elements obtained by various methods and by different groups. We find that the power counting works well for nuclear matrix elements calculated from a specific method, while, as in the case of light Majorana neutrino exchange, the overall magnitude of the matrix elements can differ by factors of two to three between methods. We also calculate the constraints that can be set on dimension-seven lepton-number-violating operators from 0νββ experiments and study the interplay between dimension-five and -seven operators, discussing how dimension-seven contributions affect the interpretation of 0νββ in terms of the effective Majorana mass m ββ .« less

Density-Aware Clustering Based on Aggregated Heat Kernel and Its Transformation

DOE PAGES

Huang, Hao; Yoo, Shinjae; Yu, Dantong; ...

2015-06-01

Current spectral clustering algorithms suffer from the sensitivity to existing noise, and parameter scaling, and may not be aware of different density distributions across clusters. If these problems are left untreated, the consequent clustering results cannot accurately represent true data patterns, in particular, for complex real world datasets with heterogeneous densities. This paper aims to solve these problems by proposing a diffusion-based Aggregated Heat Kernel (AHK) to improve the clustering stability, and a Local Density Affinity Transformation (LDAT) to correct the bias originating from different cluster densities. AHK statistically\\ models the heat diffusion traces along the entire time scale, somore » it ensures robustness during clustering process, while LDAT probabilistically reveals local density of each instance and suppresses the local density bias in the affinity matrix. Our proposed framework integrates these two techniques systematically. As a result, not only does it provide an advanced noise-resisting and density-aware spectral mapping to the original dataset, but also demonstrates the stability during the processing of tuning the scaling parameter (which usually controls the range of neighborhood). Furthermore, our framework works well with the majority of similarity kernels, which ensures its applicability to many types of data and problem domains. The systematic experiments on different applications show that our proposed algorithms outperform state-of-the-art clustering algorithms for the data with heterogeneous density distributions, and achieve robust clustering performance with respect to tuning the scaling parameter and handling various levels and types of noise.« less