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DOE OSTI2021

2-Group global symmetries and anomalies in six-dimensional quantum field theories

We examine six-dimensional quantum field theories through the lens of higher-form global symmetries. Every Yang-Mills gauge theory in six dimensions, with field strength ƒ (2) , naturally gives rise to a continuous 1-form global symmetry associated with the 2-form instanton current J (2) ~ * Tr (ƒ (2) $\wedge$ ƒ (2) ). We show that suitable mixed anomalies involving the gauge field ƒ (2) and ordinary 0-form global symmetries, such as flavor or Poincaré symmetries, lead to continuous 2-group global symmetries, which allow two flavor currents or two stress tensors to fuse into the 2-form current J (2) . We discuss several features of 2-group symmetry in six dimensions, many of which parallel the four-dimensional case. The majority of six-dimensional supersymmetric conformal field theories (SCFTs) and little string theories have infrared phases with non-abelian gauge fields. We show that the mixed anomalies leading to 2-group symmetries can be present in little string theories, but that they are necessarily absent in SCFTs. This allows us to establish a previously conjectured algorithm for computing the ’t Hooft anomalies of most SCFTs from the spectrum of weakly-coupled massless particles on the tensor branch of these theories. We then apply this understanding to prove that the a -type Weyl anomaly of all SCFTs with a tensor branch must be positive, a > 0.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Fibers add flavor. Part II. 5d SCFTs, gauge theories, and dualities

In [1, 2] we proposed an approach based on graphs to characterize 5d superconformal field theories (SCFTs), which arise as compactifications of 6d $$ \mathcal{N} $$ N = (1 , 0) SCFTs. The graphs, so-called combined fiber diagrams (CFDs), are derived using the realization of 5d SCFTs via M-theory on a non-compact Calabi-Yau threefold with a canonical singularity. In this paper we complement this geometric approach by connecting the CFD of an SCFT to its weakly coupled gauge theory or quiver descriptions and demonstrate that the CFD as recovered from the gauge theory approach is consistent with that as determined by geometry. To each quiver description we also associate a graph, and the embedding of this graph into the CFD that is associated to an SCFT provides a systematic way to enumerate all possible consistent weakly coupled gauge theory descriptions of this SCFT. Furthermore, different embeddings of gauge theory graphs into a fixed CFD can give rise to new UV-dualities for which we provide evidence through an analysis of the prepotential, and which, for some examples, we substantiate by constructing the M-theory geometry in which the dual quiver descriptions are manifest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

BPS Wilson loop in $\mathcal{N}$ = 2 superconformal SU(N) “orientifold” gauge theory and weak-strong coupling interpolation

We consider the expectation value $ \left\langle \mathcal{W}\right\rangle $ of the circular BPS Wilson loop in $ \mathcal{N} $ = 2 superconformal SU( N ) gauge theory containing a vector multiplet coupled to two hypermultiplets in rank-2 symmetric and antisymmetric representations. This theory admits a regular large N expansion, is planar-equivalent to $ \mathcal{N} $ = 4 SYM theory and is expected to be dual to a certain orbifold/orientifold projection of AdS 5 × S 5 superstring theory. On the string theory side $ \left\langle \mathcal{W}\right\rangle $ is represented by the path integral expanded near the same AdS 2 minimal surface as in the maximally supersymmetric case. Following the string theory argument in [5], we suggest that as in the $ \mathcal{N} $ = 4 SYM case and in the $ \mathcal{N} $ = 2 SU( N ) × SU( N ) superconformal quiver theory discussed in [19], the coefficient of the leading non-planar 1/ N 2 correction in $ \left\langle \mathcal{W}\right\rangle $ should have the universal λ 3/2 scaling at large ’t Hooft coupling. We confirm this prediction by starting with the localization matrix model representation for $ \left\langle \mathcal{W}\right\rangle $ . We complement the analytic derivation of the λ 3/2 scaling by a numerical high-precision resummation and extrapolation of the weak-coupling expansion using conformal mapping improved Padé analysis.

1/N Expansion↗

DOE OSTI2026

Nuclear–Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime

Hydrogen transfer is a critical component of many chemical and biological processes. The ratio of rate constants for hydrogen and deuterium transfer defines the H/D kinetic isotope effect (KIE), which is a powerful tool for elucidating hydrogen transfer mechanisms. Interpretation of experimental H/D KIEs relies on accurate and affordable computational methods. However, due to their light mass, hydrogen and deuterium can undergo tunneling, which is challenging to describe in multidimensional molecular systems. Herein, we introduce the nuclear–electronic orbital general rate theory (NEO-GRT), which enables the efficient prediction of H/D KIEs based on full-dimensional molecular quantum chemistry calculations. The NEO-GRT approach describes the hydrogen transfer rate constant with a general expression that spans the vibrationally adiabatic and nonadiabatic hydrogen tunneling regimes. The input quantities are computed using NEO density functional theory, which treats the transferring hydrogen or deuterium nucleus quantum mechanically on the same level as the electrons. We investigate two intramolecular proton transfer reactions in organic molecules at temperatures down to 50 K to evaluate the performance of NEO-GRT by comparison to transition state theory and ring-polymer instanton theory. The KIEs computed with NEO-GRT agree with those calculated using ring-polymer instanton theory for the full-dimensional molecular systems at the same level of electronic structure theory. This agreement indicates that NEO-GRT captures the deep hydrogen tunneling effects, in contrast to transition state theory, which neglects such effects. Given its relatively low computational cost, NEO-GRT is a promising approach for predicting H/D KIEs in large organic and organometallic systems.

Hydrogen↗

DOE OSTI2026

IR side of bounds on theories with spontaneously broken Lorentz symmetry

In nature, some UV features of dynamics are reflected in IR quantities. In fully relativistic theories, this connection can be probed through the analyticity properties of scattering amplitudes, allowing one to understand which IR theories respect the UV assumptions of quantum field theory. The ensuing analyticity bounds can usually be rephrased as the absence of faster-than-light propagation for low-energy excitations. While it is interesting to understand these relations and their IR characterization for theories that have less idealized properties, it is also more difficult to derive analyticity bounds in these cases. For theories that spontaneously break Lorentz symmetry, recent progress was made by considering correlators of conserved currents and their analyticity properties. In this work, we focus on such theories and work to close the gap from the IR side, finding a natural way to express the known analyticity bounds purely in terms of low-energy kinematical quantities. Our analysis shows that the bounds require gapped excitations to have a slower speed than the gapless ones, at least for momenta that are low with respect to the mass gap. These results suggest a way to interpret the UV/IR connection in more complex theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Cosmological dynamics of string theory axion strings

The quantum chromodynamics (QCD) axion may solve the strong CP problem and explain the dark matter (DM) abundance of our Universe. The axion was originally proposed to arise as the pseudo-Nambu-Goldstone boson of global U⁢(1) PQ Peccei-Quinn (PQ) symmetry breaking, but axions also arise generically in string theory as zero modes of higher-dimensional gauge fields. In this work we show that string theory axions behave fundamentally differently from field theory axions in the early Universe. Field theory axions may form axion strings if the PQ phase transition takes place after inflation. In contrast, we show that string theory axions do not generically form axion strings. In special inflationary paradigms, such as D-brane inflation, string theory axion strings may form; however, their tension is parametrically larger than that of field theory axion strings. We then show that such QCD axion strings overproduce the DM abundance for all allowed QCD axion masses and are thus ruled out, except in scenarios with large warping. A loop-hole to this conclusion arises in the axiverse, where an axion string could be composed of multiple different axion mass eigenstates; a heavier eigenstate could collapse the network earlier, allowing for the QCD axion to produce the correct DM abundance and also generating observable gravitational wave signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Anomaly inflow, dualities, and quantum simulation of Abelian lattice gauge theories induced by measurements

Previous work [] has demonstrated that quantum simulation of Abelian lattice gauge theories (Wegner models including the toric code in a limit) in general dimensions can be achieved by local adaptive measurements on symmetry-protected topological (SPT) states with higher-form generalized global symmetries. The entanglement structure of the resource SPT state reflects the geometric structure of the gauge theory. In this work we explicitly demonstrate the anomaly inflow mechanism between the deconfining phase of the simulated gauge theory on the boundary and the SPT state in the bulk by showing that the anomalous gauge variation of the boundary state obtained by bulk measurement matches that of the bulk theory. Moreover, we construct the resource state and the measurement pattern for the measurement-based quantum simulation of a lattice gauge theory with a matter field (Fradkin-Shenker model), where a simple scheme to protect gauge invariance of the simulated state against errors is proposed. We further consider taking an overlap between the wave function of the resource state for lattice gauge theories and that of a parameterized product state, and we derive precise dualities between partition functions with insertion of defects corresponding to gauging higher-form global symmetries, as well as measurement-induced phases where states induced by a partial overlap possess different (symmetry-protected) topological orders. Measurement-assisted operators to dualize quantum Hamiltonians of lattice gauge theories and their noninvertibility are also presented. Published by the American Physical Society 2024

Okuda, Takuya↗

DOE OSTI2024

The Standard Model from String Theory: What Have We Learned?

Amid all candidates of physics beyond the Standard Model, string theory provides a unique proposal for incorporating gauge and gravitational interactions. In string theory, a four-dimensional theory that unifies quantum mechanics and gravity is obtained automatically if one posits that the additional dimensions predicted by the theory are small and curled up—a concept known as compactification. The gauge sector of the theory is specified by the topology and geometry of the extra dimensions, and the challenge is to reproduce all of the features of the Standard Model of particle physics from them. We review the state of the art in reproducing the Standard Model from string compactifications and summarize the lessons drawn from this fascinating quest. We describe novel scenarios and mechanisms that string theory provides to address some of the Standard Model puzzles as well as the most frequent signatures of new physics that could be detected in future experiments. We then comment on recent developments that connect, in a rather unexpected way, the Standard Model with quantum gravity and that may change our field theory notion of naturalness.

Physics↗

DOE OSTI2022

Nuclear Theory from First Principles to Forefront Experiments (Final Report for DE-SC0018638)

The Lee research group is a part of the Nuclear Lattice Effective Field Theory Collaboration, which has developed and performed ab initio lattice simulations of nuclear structure, scattering, reactions, and many-body systems. The other senior members of the collaboration include Ulf-G. Meißner at Bonn/Julich, Evgeny Epelbaum and Hermann Krebs at Bochum, Timo Lahde and Thomas Luu at Julich, and Gautam Rupak at Mississippi State. Our letter “Ab initio alpha-alpha scattering” was featured in a Nature News and Views article. Another letter “Nuclear binding near a quantum phase transition” was highlighted in a Viewpoint article in the online APS journal Physics as well as a news article in the IOP publication Physics World (September 21, 2016). Our letter “Eigenvector continuation with subspace learning” was also highlighted a Synopsis article in Physics. There are many promising ab initio approaches being used to calculate the properties of few-and many-nucleon systems. This includes the no-core shell model, symmetry-adapted no-core shell model quantum Monte Carlo, auxiliary-field diffusion Monte Carlo, self-consistent Green’s functions, many-body perturbation theory, in-medium similarity renormalization group, and coupled cluster methods. Lattice effective field theory is another ab initio approach which combines the framework of effective field theory with lattice Monte Carlo methods to allow favorable scaling from few- to many-body systems. Perhaps the most important aspect of lattice effective field theory is that its strengths and weaknesses are orthogonal to that of other ab initio methods. For example, lattice effective field theory has little difficulty in probing cluster structures and collectivity, while such features are much more difficult using other methods. Furthermore it can be used to compute superfluid condensate fractions as well as the phase diagram of strongly matter and the density and temperature dependence of clustering. Lattice effective field theory was first used in simulations of infinite nuclear matter and infinite neutron matter with pions and without pions. In addition to the efforts by our collaboration, there have been recent efforts by other groups as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Qubit Regularization of Quantum Field Theories

To study quantum field theories on a quantum computer, we must begin with Hamiltonians defined on a finite-dimensional Hilbert space and then take appropriate limits. This approach can be seen as a new type of regularization for quantum field theories, which we refer to as qubit regularization. A related finite-dimensional regularization, known as the D-theory approach, was proposed long ago as a general framework for all quantum field theories. In this framework, the dimensionality of the local Hilbert space at each spatial point can increase as needed through an additional flavor index. To reproduce asymptotically free QFTs, most studies assume that qubit-regularized theories require extending the local Hilbert space to infinity. However, contrary to this common belief, recent discoveries in (1+1) dimensions have revealed two examples where asymptotic freedom appears to emerge within a strictly finite-dimensional local Hilbert space through a novel renormalization group (RG) flow. These findings motivate further investigation into whether asymptotically free gauge theories could also emerge within a strictly finite-dimensional local Hilbert space. To support these explorations, we propose an orthonormal basis called the monomer-dimer-tensor-network (MDTN) basis and use it to construct new types of qubit-regularized lattice gauge theories.

Chandrasekharan, Shailesh [Duke Univ., Durham, NC ↗

DOE OSTI2024

Scattering wave packets of hadrons in gauge theories: Preparation on a quantum computer

Quantum simulation holds promise of enabling a complete description of high-energy scattering processes rooted in gauge theories of the Standard Model. A first step in such simulations is preparation of interacting hadronic wave packets. To create the wave packets, one typically resorts to adiabatic evolution to bridge between wave packets in the free theory and those in the interacting theory, rendering the simulation resource intensive. In this work, we construct a wave-packet creation operator directly in the interacting theory to circumvent adiabatic evolution, taking advantage of resource-efficient schemes for ground-state preparation, such as variational quantum eigensolvers. By means of an ansatz for bound mesonic excitations in confining gauge theories, which is subsequently optimized using classical or quantum methods, we show that interacting mesonic wave packets can be created efficiently and accurately using digital quantum algorithms that we develop. Specifically, we obtain high-fidelity mesonic wave packets in the Z 2 and U(1) lattice gauge theories coupled to fermionic matter in 1+1 dimensions. Our method is applicable to both perturbative and non-perturbative regimes of couplings. The wave-packet creation circuit for the case of the Z 2 lattice gauge theory is built and implemented on the Quantinuum H1-1 trapped-ion quantum computer using 13 qubits and up to 308 entangling gates. The fidelities agree well with classical benchmark calculations after employing a simple symmetry-based noise-mitigation technique. This work serves as a step toward quantum computing scattering processes in quantum chromodynamics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A chemical kinetics theory for interpreting the non-monotonic temperature dependence of enzymatic reactions

Abstract. One notable observation of enzymatic chemical reactions is that, for a given abundance of enzymes and substrates, temperature increases cause reaction rates to first increase consistent with the Arrhenius relationship, then plateau, and finally fall off quickly to zero at high temperatures. While many mathematical functions have been used to describe this pattern, we here propose a chemical kinetics theory which successfully replicates this observation and provides insights into the processes responsible for these dynamics. The chemical kinetics theory combines the law of mass action, von Smoluchowski's diffusion-limited chemical reaction theory, and Eyring's transition state theory. This new theory reveals that the thermally reversible enzyme denaturation ensured by the ceaseless thermal motion of molecules and ions in an enzyme solution explains the plateau and subsequent decrease in chemical reaction rates with increasing temperature. The temperature-dependent affinity parameter (K) that relates enzymes and substrates through their binding also affects the shape of the emergent temperature response. We demonstrate that with an increase in substrate availability, K shifts the optimal temperature, where reaction rates plateau, towards higher values. Further, we show that the chemical kinetics theory accurately represents 12 sets of published enzyme assay data and includes the popular mechanistic model by Ratkowsky et al. (2005) as a special case. Given its good performance and solid theoretical underpinning, we believe this new theory will facilitate the construction of more mechanistic-based environmental biogeochemical models.

Tang, Jinyun↗

DOE OSTI2022

Interacting fractons in 2+1-dimensional quantum field theory

We analyze, in perturbation theory, a theory of weakly interacting fractons and non-relativistic fermions in a 2+1 dimensional Quantum Field Theory. In particular we compute the 1-loop corrections to the self energies and interaction vertex, and calculate the associated 1-loop Renormalization Group flows of the coupling constants. Surprisingly, we find that the fracton-fermion coupling does not flow due to an emergent coordinate-dependent symmetry of the effective Lagrangian, making this model a well-defined quantum field theory. We provide additional discussions on the regularization and renormalization of interacting fractonic theories, as well as both qualitative and quantitative remarks regarding the theory at finite temperature and finite chemical potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Normalization of ZZ instanton amplitudes in minimal string theory

We use insights from string field theory to analyze and cure the divergences in the cylinder diagram in minimal string theory with both boundaries lying on a ZZ brane. We focus on theories with worldsheet matter consisting of the (2, p) minimal model plus Liouville theory, with total central charge 26, together with the usual bc-ghosts. The string field theory procedure gives a finite, purely imaginary normalization constant for non-perturbative effects in minimal string theory, or doubly non-perturbative effects in JT gravity. We find precise agreement with the prediction from the dual double-scaled one-matrix integral. We also make a few remarks about the extension of this result to the more general (p', p) minimal string.

2D gravity↗

DOE OSTI2020

A generalized Boltzmann kinetic theory for strongly magnetized plasmas with application to friction

Coulomb collisions in plasmas are typically modeled using the Boltzmann collision operator, or its variants, which apply to weakly magnetized plasmas in which the typical gyroradius of particles significantly exceeds the Debye length. Conversely, O’Neil has developed a kinetic theory to treat plasmas that are so strongly magnetized that the typical gyroradius of particles is much smaller than the distance of the closest approach in a binary collision. Here, we develop a generalized collision operator that applies across the full range of magnetization strength. Since there is no closed-form solution for the scattering cross section when plasma is strongly magnetized, the input to the collision operator is obtained by numerically calculating particle trajectories. To demonstrate novel physics associated with strong magnetization, it is used to compute the friction force on a massive test charge. In addition to the traditional stopping power component, this is found to exhibit a transverse component that is perpendicular to both the velocity and Lorentz force vectors in the strongly magnetized regime, as was predicted recently using linear response theory. As a result, good agreement is found between the collision theory and linear response theory in the regime in which both apply, but the new collision theory also applies to stronger magnetization strength regimes than the linear response theory is expected to apply in.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading framework for dealing with this problem. Augmenting computationally affordable low-rank approximations in CC theory with a perturbative account of higher-rank excitations is a tractable and effective way of accounting for the missing electron correlation in those approximations. This is perhaps best exemplified by the “gold standard” CCSD(T) method, which bolsters the baseline CCSD with the effects of triple excitations using considerations from many-body perturbation theory (MBPT). Despite this established success, such a synergy between MBPT and the unitary analog of CC theory (UCC) has not been explored. In this work, we propose a similar approach wherein converged UCCSD amplitudes are leveraged to evaluate energy corrections associated with triple excitations, leading to the UCCSD[T] method. In terms of quantum computing, this correction represents an entirely classical post-processing step that improves the energy estimate by accounting for triple excitation effects without necessitating new quantum algorithm developments or increasing demand for quantum resources. The rationale behind this choice is shown to be rigorous by studying the properties of finite-order UCC energy functionals, and our efforts do not support the addition of the fifth-order contributions as in the (T) correction. We assess the performance of these approaches on a collection of small molecules and demonstrate the benefits of harnessing the inherent synergy between MBPT and UCC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Thermal mean-field theories

Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi–Dirac theory; thermal Hartree–Fock (HF) theory; two modifications of the thermal single-determinant and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Furthermore, thermal full-configuration-interaction theory is used as the benchmark.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Quantitative Predictive Theories through Integrating Quantum, Statistical, Equilibrium, and Nonequilibrium Thermodynamics

Today's thermodynamics is largely based on the combined law for equilibrium systems and statistical mechanics derived by Gibbs in 1873 and 1901, respectively, while irreversible thermodynamics for nonequilibrium systems resides essentially on the Onsager Theorem as a separate branch of thermodynamics developed in 1930s. Between them, quantum mechanics was invented and was quantitatively solved in terms of density functional theory (DFT) in 1960s. Furthermore, these three scientific domains operate based on different principles and are very much separated from each other. In analogy to the parable of the blind men and the elephant articulated by Perdew, they individually represent different portions of a complex system and thus are incomplete by themselves alone, resulting in the lack of quantitative agreement between their predictions and experimental observations. Over the last two decades, the author's group has developed a multiscale entropy approach (recently termed as zentropy theory) that integrates DFT-based quantum mechanics and Gibbs statistical mechanics and is capable of accurately predicting entropy and free energy of complex systems. Furthermore, in combination with the combined law for nonequilibrium systems developed by Hillert, the author developed the theory of cross phenomena beyond the phenomenological Onsager Theorem. The zentropy theory and theory of cross phenomena jointly provide quantitative predictive theories for systems from electronic to any observable scales as reviewed in the present work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗