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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
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DOE OSTI2026

Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes

The light harvesting 2 (LH2) complex of purple bacteria has excellent energy conversion efficiency. Clarifying the design principle behind such efficiency at the atomistic level is crucial for understanding its structure–function relationship and can be utilized for the design of artificial light harvesting systems. To this end, we conducted comprehensive computational investigation of the dynamical and statistical nature of electronic excited states of pigment molecules in a natural LH2 complex with 9-fold symmetry and its two non-natural in silico analogues with 6- and 12-fold symmetries. To ensure reliable and efficient all-atomistic molecular dynamics simulations, we combined a well established interpolation approach for the construction of the potential energy surface with a neural network machine learning approach. Outcomes of these calculations clarify that non-natural forms of LH2-type complexes have significantly larger quasistatic disorder than those for the natural one. In addition, non-natural systems have more disruptions of the hydrogen bonding, underscoring its crucial role for reducing the disorder. On the other hand, local environmental dynamics are relatively insensitive to the structural changes although there is moderate enhancement in the anharmonic or interatomic components for the synthetic ones. These findings based on all-atomistic simulations provide direct computational evidence that the structure and sizes of natural LH2 complexes are designed to minimize the energetic disorder. We analyze quantitative implications of these for the energy transferring capability of the LH2 complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Chiral algebra, localization, modularity, surface defects, and all that

We study the 2D vertex operator algebra (VOA) construction in 4D N = 2 superconformal field theories on S 3 × S 1 , focusing on both old puzzles and new observations. The VOA lives on a two-torus T 2 ⊂ S 3 × S 1 , it is 1 2 Z -graded, and this torus is equipped with the natural choice of spin structure (1,0) for the Z + 1 2 -graded operators, corresponding to the NS sector vacuum character. By analyzing the possible refinements of the Schur index that preserves the VOA, we find that it admits discrete deformations, which allows access to the remaining spin structures (1,1), (0,1), and (0,0), of which the latter two involve the inclusion of a particular surface defect. For Lagrangian theories, we perform the detailed analysis: we describe the natural supersymmetric background, perform localization, and derive the gauged symplectic boson action on a torus in any spin structure. In the absence of flavor fugacities, the 2D and 4D path integrals precisely match, including the Casimir factors. We further analyze the 2D theory: we identify its integration cycle and the two-point functions and interpret flavor holonomies as screening charges in the VOA. Next, we make some observations about modularity; the T-transformation acts on our four partition functions and lifts to a large diffeomorphism on S 3 × S 1 . More interestingly, we generalize the four partition functions on the torus to an infinite family labeled by both the spin structure and the integration cycle inside the complexified maximal torus of the gauge group. Members of this family transform into one another under the full modular group, and we confirm the recent observation that the S-transform of the Schur index in Lagrangian theories exhibits logarithmic behavior. Finally, we comment on how locally our background reproduces the Ω-background.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation

Ammonia oxidation is the heart of the Ostwald process and is important in emissions control. Catalytic behaviors are a function of conditions and are observed to vary across the platinum group metals (PGMs) Pt, Pd, Rh. Here, we combine density functional theory computations and microkinetic modeling to rationalize these dependencies. We compute reactions over model (2 1 1) and (1 1 1) surfaces of PGMs. Binding energies are similar on Pd and Pt and generally greater on Rh, while activation energies vary across all metals. Rates on (2 1 1) surfaces are greater than (1 1 1) surfaces. Additionally, the stepped Pt is most active and stepped Rh most selective to N 2 at ammonia slip conditions, while at Ostwald process conditions, stepped Pd is most active and stepped Pt most selective to NO. Degree of rate and selectivity control analysis provides insights into the reactions limiting performance of PGMs. Both activation barriers and surface coverages influence rates and selectivities.

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

Higher-group symmetries and weak gravity conjecture mixing

In four-dimensional axion electrodynamics, a Chern-Simons coupling of the form $θF$ Λ $F$ leads to a higher-group global symmetry between background gauge fields. At the same time, such a Chern-Simons coupling leads to a mixing between the Weak Gravity Conjectures for the axion and the gauge field, so that the charged excitations of a Weak Gravity Conjecture-satisfying axion string will also satisfy the Weak Gravity Conjecture for the gauge field. In this paper, we argue that these higher-group symmetries and this phenomenon of Weak Gravity Conjecture mixing are related to one another. We show that this relationship extends to supergravities in 5, 6, 7, 8, 9, and 10 dimensions, so higher-dimensional supergravity is endowed with precisely the structure needed to ensure consistency with emergent higher-group symmetries and with the Weak Gravity Conjecture. We further argue that a similar mixing of Weak Gravity Conjectures can occur in two-term Chern-Simons theories or in theories with kinetic mixing, though the connection with higher-group symmetries here is more tenuous, and accordingly the constraints on effective field theory are not as sharp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Superuniversality from disorder at two-dimensional topological phase transitions

We investigate the effects of quenched randomness on topological quantum phase transitions in strongly interacting two-dimensional systems. We focus first on transitions driven by the condensation of a subset of fractionalized quasiparticles (“anyons”) identified with “electric charge” excitations of a phase with intrinsic topological order. All other anyons have nontrivial mutual statistics with the condensed subset and hence become confined at the anyon condensation transition. Furthermore, using a combination of microscopically exact duality transformations and asymptotically exact real-space renormalization group techniques applied to these two-dimensional disordered gauge theories, we argue that the resulting critical scaling behavior is “superuniversal” across a wide range of such condensation transitions and is controlled by the same infinite-randomness fixed point as that of the 2D random transverse-field Ising model. We validate this claim using large-scale quantum Monte Carlo simulations that allow us to extract zero-temperature critical exponents and correlation functions in (2+1)D disordered interacting systems. We discuss generalizations of these results to a large class of ground-state and excited-state topological transitions in systems with intrinsic topological order as well as those where topological order is either protected or enriched by global symmetries. When the underlying topological order and the symmetry group are Abelian, our results provide prototypes for topological phase transitions between distinct many-body localized phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Generalized dualities and supergroups

Abstract Using a recently developed formulation of double field theory in superspace, the graviton,B-field, gravitini, dilatini, and Ramond-Ramond bispinor are encoded in a single generalized supervielbein. Duality transformations are encoded as orthosymplectic transformations, extending the bosonic O(D,D) duality group, and these act on all constituents of the supervielbein in an easily computable way. We first review conventional non-abelian T-duality in the Green-Schwarz superstring and describe the dual geometries in the language of double superspace. Since dualities are related to super-Killing vectors, this includes as special cases both abelian and non-abelian fermionic T-duality. We then extend this approach to include Poisson-Lie T-duality and its generalizations, including the generalized coset construction recently discussed in [arXiv:1912.11036]. As an application, we construct the supergeometries associated with the integrableλandηdeformations of the AdS 5 × S 5 superstring. The deformation parametersλandηare identified with the possible one-parameter embeddings of the supergravity frame within the doubled supergeometry. In this framework, the Ramond-Ramond bispinors are directly computable purely from the algebraic data of the supergroup.

Physics↗
DOE OSTI2024

Multiparticle interpolating operators in quantum field theories with cubic symmetry

Numerical studies of lattice quantum field theories are conducted in finite spatial volumes, typically with cubic symmetry in the spatial coordinates. Motivated by these studies, this work presents a general algorithm to construct multiparticle interpolating operators for quantum field theories with cubic symmetry. The algorithm automates the block diagonalization required to combine multiple operators of definite linear momentum into irreducible representations of the appropriate little group. Examples are given for distinguishable and indistinguishable particles including cases with both zero and nonzero spin.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Generalized symmetries of the graviton

We find the set of generalized symmetries associated with the free graviton theory in four dimensions. These are generated by gauge invariant topological operators that violate Haag duality in ring-like regions. As expected from general QFT grounds, we find a set of “electric” and a dual set of “magnetic” topological operators and compute their algebra. To do so, we describe the theory using phase space gauge-invariant electric and magnetic dual variables constructed out of the curvature tensor. Electric and magnetic fields satisfy a set of constraints equivalent to the ones of a stress tensor of a 3d CFT. The constraints give place to a group $\mathbb{R}^{20}$ of topological operators that are charged under space-time symmetries. Finally, we discuss similarities and differences between linearized gravity and tensor gauge theories that have been introduced recently in the context of fractonic systems in condensed matter physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Generalization of QCD3 symmetry-breaking and flavored quiver dualities

We extend the recently proposed symmetry breaking scenario of QCD 3 to the so-called “master” (2 + 1)d bosonization duality, which has bosonic and fermionic matter on both ends. Using anomaly arguments, a phase diagram emerges with several novel regions. We then construct 2+1 dimensional dualities for flavored quivers using node-by-node dualization. Such dualities are applicable to theories which live on domain walls in QCD 4 -like theories with dynamical quarks. We also derive dualities for quivers based on orthogonal and symplectic gauge groups. Lastly, we support the conjectured dualities using holographic constructions, even though several aspects of this holographic construction remain mostly qualitative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A model of persistent breaking of continuous symmetry

We consider a UV-complete field-theoretic model in general dimensions, including d=2+1, which consists of two copies of the long-range vector models, with O(m) and O(N-m) global symmetry groups, perturbed by double-trace operators. Using conformal perturbation theory we find weakly-coupled IR fixed points for N\geq 6 N ≥ 6 that reveal a spontaneous breaking of global symmetry. Namely, at finite temperature the lower rank group is broken, with the pattern persisting at all temperatures due to scale-invariance. We provide evidence that the models in question are unitary and invariant under full conformal symmetry. Furthermore, we show that this model exhibits a continuous family of weakly interacting field theories at finite N.

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 OSTI2022

$\mathrm{BPS}$ coherent states and localization

We introduce coherent states averaged over a gauge group action to study correlators of half BPS states in $\mathcal{N}$= 4 SYM theory. The overlaps of these averaged coherent states are a generating function of correlators and can be written in terms of the Harish-Chandra-Itzykzon-Zuber (HCIZ) integral. We show that this formula immediately leads to a computation of the normalization of two point functions in terms of characters obtained originally in the work of Corley, Jevicki and Ramgoolam. We also find various generalizations for A n–1 quivers that follow directly from other solvable integrals over unitary groups. All of these can be computed using localization methods. When we promote the parameters of the generating function to collective coordinates, there is a dominant saddle that controls the effective action of these coherent states in the regime where they describe single AdS giant gravitons. We also discuss how to add open strings to this formulation. These will produce calculations that rely on correlators of matrix components of unitaries in the ensemble that is determined by the HCIZ integral to determine anomalous dimensions. We also discuss how sphere giants arise from Grassman integrals, how one gets a dominant saddle and how open strings are added in that case. The fact that there is a dominant saddle helps to understand how a 1/N expansion arises for open strings. We generalize the coherent state idea to study 1/4 and 1/8 BPS states as more general integrals over unitary groups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Homotopy characterization of non-Hermitian Hamiltonians

We revisit the problem of classifying topological band structures in non-Hermitian systems. Recently, a solution has been proposed, which is based on redefining the notion of energy band gap in two different ways, leading to the so-called “point-gap” and “line-gap” schemes. However, simple Hamiltonians without band degeneracies can be constructed which correspond to neither of the two schemes. Here, we resolve this shortcoming of the existing classifications by developing the most general topological characterization of non-Hermitian bands for systems without a symmetry. Our approach, which is based on homotopy theory, makes no particular assumptions on the band gap, and predicts significant extensions to the previous classification frameworks. In particular, we show that the one-dimensional invariant generalizes from $\mathbb{Z}$ winding number to the non-Abelian braid group, and that depending on the braid group invariants, the two-dimensional invariants can be cyclic groups $\mathbb{Z}_n$ (rather than $\mathbb{Z}$ Chern number). Finally, we interpret these results in terms of a correspondence with gapless systems, and we illustrate them in terms of analogies with other problems in band topology, namely, the fragile topological invariants in Hermitian systems and the topological defects and textures of nematic liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Conservation laws in coupled cluster dynamics at finite temperature

We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest’s theorem) for all one-particle properties while remaining energy conserving for time independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of nonequilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H2, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Resurgence of the renormalization group equation

We show how the renormalons emerge from the renormalization group equation with a priori no reference to any Feynman diagrams. The proof is rather given by recasting the renormalization group equation as a resurgent equation studied in the mathematical literature, which describes a function with an infinite number of singularities in the positive axis of the Borel plane. Consistency requires a one-to-one correspondence between the existence of such kind of equation and the actual (generalized) Borel resummation of the renormalons through a one-parameter transseries. Our finding suggests how non-perturbative contributions can affect the running couplings. We also discuss these concepts within the context of gauge theories, making use of the large number of flavor expansion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Branches, quivers, and ideals for knot complements

We generalize the F K invariant, i.e. Z^ for the complement of a knot K in the 3-sphere, the knots-quivers correspondence, and A-polynomials of knots, and find several interconnections between them. We associate an F K invariant to any branch of the A-polynomial of K and we work out explicit expressions for several simple knots. We show that these F K invariants can be written in the form of a quiver generating series, in analogy with the knots-quivers correspondence. We discuss various methods to obtain such quiver representations, among others using R-matrices. We generalize the quantum a-deformed A-polynomial to an ideal that contains the recursion relation in the group rank, i.e. in the parameter a, and describe its classical limit in terms of the Coulomb branch of a 3d-5d theory. We also provide t-deformed versions. Furthermore, we study how the quiver formulation for closed 3-manifolds obtained by surgery leads to the superpotential of 3d N = 2 theory T[M 3 ] and to the data of the associated modular tensor category MTC[M 3 ].

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Separation of variables in the WZW models

We consider dynamics of scalar and vector fields on gravitational backgrounds of the Wess-Zumino-Witten models. For SO(4) and its cosets, we demonstrate full separation of variables for all fields and find a close analogy with a similar separation of vector equations in the backgrounds of the Myers-Perry black holes. For SO(5) and higher groups separation of variables is found only in some subsectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Conformal correlators on the Lorentzian torus

The general form of a 2D conformal field theory (CFT) correlator on a Euclidean Riemann surface, Lorentzian plane or Lorentzian cylinder is well known. This paper describes the general form of 2- and 3-point CFT correlators on the Lorentzian torus LT 2 which arises as the conformal boundary of the group manifold SL ( 2 , R ) ≃ AdS 3 / Z . We consider only generic points, thereby omitting an analysis of contact terms, which already exhibits a surprisingly rich structure. The results are relevant to celestial holography, for which the LT 2 at the boundary of Klein space is the home of the putative celestial CFT. Published by the American Physical Society 2024

Astronomy & Astrophysics↗