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All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Universality in equilibrium and away from it: A personal perspective

In this talk/paper I discuss the concept of universality in phase transitions and the question of whether universality classes are more robust in equilibrium than away from it. In both of these situations, the main ingredients determining universality are symmetries, conservation laws, the dimension of the space and of the order-parameter and the presence of long-range interactions or quenched disorder. The existence of detailed-balance and fluctuation-dissipation theorems imposes severe constraints on equilibrium systems, allowing to define universality classes in a very robust way; instead, non-equilibrium allows for more variability. Still, quite robust non-equilibrium universality classes have been identified in the last decades. Here, I discuss some examples in which (i) non-equilibrium phase transitions are simply controlled by equilibrium critical points, i.e. non-equilibrium ingredients turn out to be irrelevant in the renormalization group sense and (ii) non-equilibrium situations in which equilibrium seems to come out of the blue, generating an adequate effective description of intrinsically non-equilibrium problems. Afterwards, I shall describe different genuinely non-equilibrium phase transitions in which introducing small, apparently innocuous changes (namely: presence or absence of an underlying lattice, parity conservation in the overall number of particles, existence of an un-accessible vacuum state, deterministic versus stochastic microscopic rules, presence or absence of a Fermionic constraint), the critical behavior is altered, making the case for lack of robustness. However, it will be argued that in all these examples, there is an underlying good reason (in terms of general principles) for universality to be altered. The final conclusions are that: (i) robust universality classes exist both in equilibrium and non-equilibrium; (ii) symmetry and conservation principles are crucial in both, (iii) non-equilibrium allows for more variability (i.e. it is less constrained).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations

This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing on the driven similarity renormalization group (DSRG). Starting from the least approximate method—the linearized DSRG truncated to one-, two-, and three-body operators [LDSRG(3)]—we develop several approximate LDSRG(3) models with reduced computational cost. Through a perturbative analysis, we motivate a family of iterative LDSRG(3)-n and -n' (n = 1, 2, 3, 4) methods that contain a subset of the LDSRG(3) diagrams. Among these variants, the LDSRG(3)-2 scheme has the same computational complexity of coupled cluster theory with singles, doubles, and triples (CCSDT), but it outperforms CCSDT in the accuracy of the predicted correlation energies. We also propose and implement two perturbative triples corrections based on the linearized DSRG truncated to one- and two-body operators augmented with recursive semi-quadratic commutators [qDSRG(2)]. Overall, the resulting qDSRG(2)+(T) approach matches the accuracy of the “gold-standard” coupled cluster theory with singles, doubles, and perturbative triples model on the energetics of twenty-eight closed-shell atoms and small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Low-energy-state dynamics of entanglement for spin systems

We develop the ideas of the quantum renormalization group and quantum information by exploring the low-energy-state dynamics of entanglement resources of a system close to its quantum critical point. We demonstrate that low-energy-state dynamical quantities of one-dimensional magnetic systems can show a quantum phase transition point and show scaling behavior in the vicinity of the transition point. To present our idea, we study the evolution of two spin entanglements in the one-dimensional Ising model in the transverse field. The system is initialized as the so-called thermal ground state of the pure Ising model. We investigate the evolution of the generation of entanglement with increasing magnetic field. We obtain that the derivative of the time at which the entanglement reaches its maximum with respect to the transverse field diverges at the critical point and its scaling behaviors versus the size of the system are the same as the static ground-state entanglement of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Scattering approach to quantum transport and many body effects

We review a series of works discussing how the scattering approach to quantum transport developed by Landauer and Buttiker for one body elastic scatterers can be extended to the case where electron-electron interactions act inside the scattering region and give rise to many body scattering. Firstly, we give an exact numerical result showing that at zero temperature a many body scatterer behaves as an effective one body scatterer, with an interaction dependent transmission. Secondly, we underline that this effective scatterer depends on the presence of external scatterers put in its vicinity. The implications of this non local scattering are illustrated studying the conductance of a quantum point contact where electrons interact with a scanning gate microscope. Thirdly, using the numerical renormalization group developed by Wilson for the Kondo problem, we study a double dot spinless model with an inter-dot interaction U and inter-dot hopping t{sub d}, coupled to leads by hopping terms t{sub c}. We show that the quantum conductance as a function of t{sub d} is given by a universal function, independently of the values of U and t{sub c}, if one measures t{sub d} in units of a characteristic scale {tau}(U,t{sub c}). Mapping the double dot system without spin onto a single dot Anderson model with spin and magnetic field, we show that {tau}(U,t{sub c}) 2T{sub K}, where T{sub K} is the Kondo temperature of the Anderson model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Exotic paired phases in ladders with spin-dependent hopping

Fermions in two dimensions, when subject to anisotropic spin-dependent hopping, can potentially give rise to unusual paired states in unpolarized mixtures that can behave as non-Fermi liquids. One possibility is a fully paired state with a gap for fermion excitations in which the Cooper pairs remain uncondensed. Such a ''Cooper-pair Bose-metal'' phase would be expected to have a singular Bose surface in momentum space. As demonstrated in the context of two-dimensional bosons hopping with a frustrating ring-exchange interaction, an analogous Bose-metal phase has a set of quasi-one-dimensional descendant states when put on a ladder geometry. Here we present a density matrix renormalization group study of the attractive Hubbard model with spin-dependent hopping on a two-leg ladder geometry. In our setup, one spin species moves preferentially along the leg direction, while the other does so along the rung direction. We find compelling evidence for the existence of a novel Cooper-pair Bose-metal phase in a region of the phase diagram at intermediate coupling. We further explore the phase diagram of this model as a function of hopping anisotropy, density, and interaction strength, finding a conventional superfluid phase as well as a phase of paired Cooper pairs with d-wave symmetry, similar to the one found in models of hard-core bosons with ring exchange. We argue that simulating this model with cold Fermi gases on spin-dependent optical lattices is a promising direction for realizing exotic quantum states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Avoidance of a Landau pole by flat contributions in QED

We consider massless Quantum Electrodynamics in the momentum scheme and carry forward an approach based on Dyson–Schwinger equations to approximate both the β-function and the renormalized photon self-energy (Yeats, 2011). Starting from the Callan–Symanzik equation, we derive a renormalization group (RG) recursion identity which implies a non-linear ODE for the anomalous dimension and extract a sufficient but not necessary criterion for the existence of a Landau pole. This criterion implies a necessary condition for QED to have no such pole. Solving the differential equation exactly for a toy model case, we integrate the corresponding RG equation for the running coupling and find that even though the β-function entails a Landau pole it exhibits a flat contribution capable of decreasing its growth, in other cases possibly to the extent that such a pole is avoided altogether. Finally, by applying the recursion identity, we compute the photon propagator and investigate the effect of flat contributions on both spacelike and timelike photons. -- Highlights: •We present an approach to approximate both the β-function and the photon self-energy. •We find a sufficient criterion for the self-energy to entail the existence of a Landau pole. •We study non-perturbative ‘flat’ contributions that emerge within the context of our approach. •We discuss a toy model and how it is affected by flat contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Quantum-information analysis of electronic states of different molecular structures

We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization and discuss the application of the configuration interaction-based dynamically extended active space procedure, which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal DMRG orbital ordering and carry out efficient calculations on transition metal clusters. Apart from these algorithmic observations, which lead to a recipe for black-box DMRG calculations, our work provides physical understanding of electron correlation in molecular and cluster structures in terms of entropy measures of relevance also to recent work on tensor-network representations of electronic states. We also identify those molecular orbitals which are highly entangled and discuss the consequences for chemical bonding and for the structural transition from an dioxygen binding copper cluster to an bis-oxygen-bridged system with broken O-O bond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

In this paper, we introduce two new approaches to compute near-degenerate electronic states based on the driven similarity renormalization group (DSRG) framework. The first approach is a unitary multi-state formalism based on the DSRG (MS-DSRG), whereby an effective Hamiltonian is built from a set of state-specific solutions. The second approach employs a dynamic weighting parameter to smoothly interpolate between the multi-state and the state-averaged DSRG schemes. The resulting dynamically weighted DSRG (DW-DSRG) theory incorporates the most desirable features of both multi-state approaches (ability to accurately treat many states) and state-averaged methods (correct description of avoided crossings and conical intersections). We formulate second-order perturbation theories (PT2) based on the MS- and DW-DSRG and study the potential energy curves of LiF, the conical intersection of the two lowest singlet states of NH 3 , and several low-lying excited states of benzene, naphthalene, and anthracene. The DW-DSRG-PT2 predicts the correct avoided crossing of LiF and avoids artifacts produced by the corresponding state-specific and multi-state theories. Excitation energies of the acenes computed with the DW-DSRG-PT2 are found to be more accurate than the corresponding state-averaged values, showing a small dependence on the number of states computed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

{rho} meson decay in 2+1 flavor lattice QCD

We perform a lattice QCD study of the {rho} meson decay from the N{sub f}=2+1 full QCD configurations generated with a renormalization group improved gauge action and a nonperturbatively O(a)-improved Wilson fermion action. The resonance parameters, the effective {rho}{yields}{pi}{pi} coupling constant and the resonance mass, are estimated from the P-wave scattering phase shift for the isospin I=1 two-pion system. The finite size formulas are employed to calculate the phase shift from the energy on the lattice. Our calculations are carried out at two quark masses, m{sub {pi}=}410 MeV (m{sub {pi}/}m{sub {rho}=}0.46) and m{sub {pi}=}300 MeV (m{sub {pi}/}m{sub {rho}=}0.35), on a 32{sup 3}x64 (La=2.9 fm) lattice at the lattice spacing a=0.091 fm. We compare our results at these two quark masses with those given in the previous works using N{sub f}=2 full QCD configurations and the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Multiple-charge transfer and trapping in DNA dimers

We investigate the charge transfer characteristics of one and two excess charges in a DNA base-pair dimer using a model Hamiltonian approach. The electron part comprises diagonal and off-diagonal Coulomb matrix elements such a correlated hopping and the bond-bond interaction, which were recently calculated by Starikov [E. B. Starikov, Philos. Mag. Lett. 83, 699 (2003)] for different DNA dimers. The electronic degrees of freedom are coupled to an ohmic or a superohmic bath serving as dissipative environment. We employ the numerical renormalization group method in the nuclear tunneling regime and compare the results to Marcus theory for the thermal activation regime. For realistic parameters, the rate that at least one charge is transferred from the donor to the acceptor in the subspace of two excess electrons significantly exceeds the rate in the single charge sector. Moreover, the dynamics is strongly influenced by the Coulomb matrix elements. We find sequential and pair transfer as well as a regime where both charges remain self-trapped. The transfer rate reaches its maximum when the difference of the on-site and intersite Coulomb matrix element is equal to the reorganization energy which is the case in a guanine/cytosine (GC)-dimer. Charge transfer is completely suppressed for two excess electrons in adenine/thymine (AT)-dimer in an ohmic bath and replaced by damped coherent electron-pair oscillations in a superohmic bath. A finite bond-bond interaction W alters the transfer rate: it increases as function of W when the effective Coulomb repulsion exceeds the reorganization energy (inverted regime) and decreases for smaller Coulomb repulsion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Nonlocal effective-average-action approach to crystalline phantom membranes

We investigate the properties of crystalline phantom membranes, at the crumpling transition and in the flat phase, using a nonperturbative renormalization group approach. We avoid a derivative expansion of the effective average action and instead analyze the full momentum dependence of the elastic coupling functions. This leads to a more accurate determination of the critical exponents and further yields the full momentum dependence of the correlation functions of the in-plane and out-of-plane fluctuation. The flow equations are solved numerically for D=2 dimensional membranes embedded in a d=3 dimensional space. Within our approach we find a crumpling transition of second order which is characterized by an anomalous exponent {eta}{sub c}{approx_equal}0.63(8) and the thermal exponent {nu}{approx_equal}0.69. Near the crumpling transition the order parameter of the flat phase vanishes with a critical exponent {beta}{approx_equal}0.22. The flat phase anomalous dimension is {eta}{sub f}{approx_equal}0.85 and the Poisson's ratio inside the flat phase is found to be {sigma}{sub f}{approx_equal}-1/3. At the crumpling transition we find a much larger negative value of the Poisson's ratio {sigma}{sub c}{approx_equal}-0.71(5). We discuss further in detail the different regimes of the momentum dependent fluctuations, both in the flat phase and in the vicinity of the crumpling transition, and extract the crossover momentum scales which separate them.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

On the light massive flavor dependence of the large order asymptotic behavior and the ambiguity of the pole mass

Here, we provide a systematic renormalization group formalism for the mass effects in the relation of the pole mass m Q pole and short-distance masses such as the $—\atop{MS}$ mass $—\atop{m}$ Q of a heavy quark Q, coming from virtual loop insertions of massive quarks lighter than Q. The formalism reflects the constraints from heavy quark symmetry and entails a combined matching and evolution procedure that allows to disentangle and successively integrate out the corrections coming from the lighter massive quarks and the momentum regions between them and to precisely control the large order asymptotic behavior. With the formalism we systematically sum logarithms of ratios of the lighter quark masses and m Q , relate the QCD corrections for different external heavy quarks to each other, predict the O(α$4\atop{s}$) virtual quark mass corrections in the pole-$—\atop{MS}$ mass relation, calculate the pole mass differences for the top, bottom and charm quarks with a precision of around 20 MeV and analyze the decoupling of the lighter massive quark flavors at large orders. The summation of logarithms is most relevant for the top quark pole mass m t pole , where the hierarchy to the bottom and charm quarks is large. We determine the ambiguity of the pole mass for top, bottom and charm quarks in different scenarios with massive or massless bottom and charm quarks in a way consistent with heavy quark symmetry, and we find that it is 250 MeV. The ambiguity is larger than current projections for the precision of top quark mass measurements in the high-luminosity phase of the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Background independent quantum field theory and gravitating vacuum fluctuations

The scale dependent effective average action for quantum gravity complies with the fundamental principle of Background Independence. Ultimately the background metric it formally depends on is selected self-consistently by means of a tadpole condition, a generalization of Einstein’s equation. Self-consistent background spacetimes are scale dependent, and therefore “going on-shell” at the points along a given renormalization group (RG) trajectory requires understanding two types of scale dependencies: the (familiar) direct one carried by the off-shell action functional, and an equally important indirect one related to the continual re-adjustment of the background geometry. This paper is devoted to a careful delineation and analysis of certain general questions concerning the indirect scale dependence, as well as a detailed explicit investigation of the case where the self-consistent metrics are determined predominantly by the RG running of the cosmological constant. Mathematically, the object of interest is the spectral flow induced by the background Laplacian which, on-shell, acquires an explicit scale dependence. Among other things, it encodes the complete information about the specific set of field modes which, at any given scale, are the degrees of freedom constituting the respective effective field theory. For a large class of RG trajectories (Type IIIa) we discover a seemingly paradoxical behavior that differs substantially from the off-shell based expectations: A Background Independent theory of (matter coupled) quantum gravity looses rather than gains degrees of freedom at increasing energies. As an application, we investigate to what extent it is possible to reformulate the exact theory in terms of matter and gravity fluctuations on a rigid flat space. It turns out that, in vacuo, this “rigid picture” breaks down after a very short RG time already (less than one decade of scales) because of a “scale horizon” that forms. Furthermore, we critically reanalyze and refute the frequent claim that the huge energy densities one obtains in standard quantum field theory by summing up to zero-point energies imply a naturalness problem for the observed small value of the cosmological constant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Equation of state and heavy-quark free energy at finite temperature and density in two flavor lattice QCD with Wilson quark action

We study the equation of state at finite temperature and density in two-flavor QCD with the renormalization group improved gluon action and the clover-improved Wilson quark action on a 16{sup 3}x4 lattice. Along the lines of constant physics at m{sub PS}/m{sub V}=0.65 and 0.80, we compute the second and forth derivatives of the grand canonical partition function with respect to the quark chemical potential {mu}{sub q}=({mu}{sub u}+{mu}{sub d})/2 and the isospin chemical potential {mu}{sub I}=({mu}{sub u}-{mu}{sub d})/2 at vanishing chemical potentials, and study the behaviors of thermodynamic quantities at finite {mu}{sub q} using these derivatives for the case {mu}{sub I}=0. In particular, we study density fluctuations at nonezero temperature and density by calculating the quark number and isospin susceptibilities and their derivatives with respect to {mu}{sub q}. To suppress statistical fluctuations, we also examine new techniques applicable at low densities. We find a large enhancement in the fluctuation of the quark number when the density increased near the pseudocritical temperature, suggesting a critical point at finite {mu}{sub q} terminating the first order transition line between hadronic and quark-gluon-plasma phases. This result agrees with the previous results using staggered-type quark actions qualitatively. Furthermore, we study heavy-quark free energies and Debye screening masses at finite density by measuring the first and second derivatives of these quantities for various color channels of heavy quark-quark and quark-antiquark pairs. The results suggest that, to the leading order of {mu}{sub q}, the interaction between two quarks becomes stronger at finite densities, while that between quark and antiquark becomes weaker.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Optimization of Condensed Matter Physics Application with OpenMP Tasking Model

The Density Matrix Renormalization Group (DMRG++) is a condensed matter physics application used to study superconductivity properties of materials. It’s main computations consist of calculating hamiltonian matrix which requires sparse matrix-vector multiplications. This paper presents task-based parallelization and optimization strategies of the Hamiltonian algorithm. The algorithm is implemented as a mini-application in C++ and parallelized with OpenMP. The optimization leverages tasking features, such as dependencies or priorities included in the OpenMP standard 4.5. The code refactoring targets performance as much as programmability. The optimized version achieves a speedup of 8.0× with 8 threads and 20.5× with 40 threads on a Power9 computing node while reducing the memory consumption to 90 MB with respect to the original code, by adding less than ten OpenMP directives.

Criado, Joel↗
DOE OSTI2017

Computational Nuclear Physics and Post Hartree-Fock Methods

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.

Lietz, Justin↗
DOE OSTI2021

Approaching the self-dual point of the sinh-Gordon model

One of the most striking but mysterious properties of the sinh-Gordon model (ShG) is the b → 1/b self-duality of its S-matrix, of which there is no trace in its Lagrangian formulation. Here b is the coupling appearing in the model’s eponymous hyperbolic cosine present in its Lagrangian, cosh(bΦ). In this paper we develop truncated spectrum methods (TSMs) for studying the sinh-Gordon model at a finite volume as we vary the coupling constant. We obtain the expected results for b << 1 and intermediate values of b, but as the self-dual point b = 1 is approached, the basic application of the TSM to the ShG breaks down. We find that the TSM gives results with a strong cutoff Ec dependence, which disappears according only to a very slow power law in Ec. Standard renormalization group strategies — whether they be numerical or analytic — also fail to improve upon matters here. We thus explore three strategies to address the basic limitations of the TSM in the vicinity of b = 1. In the first, we focus on the small-volume spectrum. We attempt to understand how much of the physics of the ShG is encoded in the zero mode part of its Hamiltonian, in essence how ‘quantum mechanical’ vs ‘quantum field theoretic’ the problem is. In the second, we identify the divergencies present in perturbation theory and perform their resummation using a supra-Borel approximate. In the third approach, we use the exact form factors of the model to treat the ShG at one value of b as a perturbation of a ShG at a different coupling. In the light of this work, we argue that the strong coupling phase b > 1 of the Lagrangian formulation of model may be different from what is naïvely inferred from its S-matrix. In particular, we present an argument that the theory is massless for b > 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗