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At least 217 records · Page 12
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DOE OSTI2021

Effective Field Theory for the perturbations of a slowly rotating black hole

We develop the effective theory for perturbations around black holes with scalar hair, in two directions. First, we show that the scalar-Gauss-Bonnet theory, often used as an example exhibiting scalar black hole hair, can be deformed by galileon operators leading to order unity changes to its predictions. The effective theory for perturbations thus provides an efficient framework for describing and constraining broad classes of scalar-tensor theories, of which the addition of galileon operators is an example. Second, we extend the effective theory to perturbations around an axisymmetric, slowly rotating black hole, at linear order in the black hole spin. We also discuss the inclusion of parity-breaking operators in the effective theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Cauchy data space and multisymplectic formulation of conformal classical field theories

In this article we inspect the dynamics of classical field theories with a local conformal behavior. Our interest in the multisymplectic setting comes from its suitable description of field theories, and the conformal character has been added to account for field theories that are scale invariant, flat spaces, and because some conformal fields can be exactly solved or classified. In particular, we will solve the example of a conformal scalar field using the geometric Hamilton–Jacobi theory that is explicitly proposed for conformal fields on a multisymplectic manifold. To complete the geometric approach to study field theories, we propose the Hamilton–Jacobi theory for conformal fields in a Cauchy data space, in which space and time are split separately and the dynamics is depicted in an infinite-dimensional manifold.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Modeling–Experiment–Theory Analysis of Reactions Initiated from Cl + Methyl Formate

Methyl formate (MF; CH 3 OCHO) is the smallest representative of esters, which are common components of biodiesel. The present study characterizes the thermal dissociation kinetics of the radicals formed by H atom abstraction from MF—CH 3 OCO and CH 2 OCHO—through a combination of modeling, experiment, and theory. For the experimental effort, excimer laser photolysis of Cl 2 was used as a source of Cl atoms to initiate reactions with MF in the gas phase. Time-resolved species profiles of MF, Cl 2 , HCl, CO 2 , CH 3 , CH 3 Cl, CH 2 O, and CH 2 ClOCHO were measured and quantified using photoionization mass spectrometry at temperatures of 400–750 K and 10 Torr. The experimental data were simulated using a kinetic model, which was informed by ab initio-based theoretical kinetics calculations and included chlorine chemistry and secondary reactions of radical decomposition products. Here, we calculated the rate coefficients for the H-abstraction reactions Cl + MF → HCl + CH 3 OCO (R1a) and Cl + MF → HCl + CH 2 OCHO (R1b): k 1a,theory = 6.71 × 10 –15 ·T 1.14 ·exp(—606/T) cm 3 /molecule·s; k 1b,theory = 4.67 × 10 –18 ·T 2.21 ·exp(—245/T) cm 3 /molecule·s over T = 200–2000 K. Electronic structure calculations indicate that the barriers to CH 3 OCO and CH 2 OCHO dissociation are 13.7 and 31.6 kcal/mol and lead to CH 3 + CO 2 (R3) and CH 2 O + HCO (R5), respectively. The master equation-based theoretical rate coefficients are k 3,theory (P = ∞) = 2.94 × 10 9 ·T 1.21 ·exp(—6209/T) s –1 and k 5,theory (P = ∞) = 8.45 × 10 8 ·T 1.39 ·exp(—15132/T) s –1 over T = 300–1500 K. The calculated branching fractions into R1a and R1b and the rate coefficient for R5 were validated by modeling of the experimental species time profiles and found to be in excellent agreement with theory. Additionally, we found that the bimolecular reactions CH 2 OCHO + Cl, CH 2 OCHO + Cl 2 , and CH 3 + Cl 2 were critical to accurately model the experimental data and constrain the kinetics of MF-radicals. Inclusion of the kinetic parameters determined in this study showed a significant impact on combustion simulations of larger methyl esters, which are considered as biodiesel surrogates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

The phenomenon of underscreening in concentrated electrolyte solutions leads to a larger decay length of the charge–charge correlation than the prediction of Debye–Hückel (DH) theory and has found a resurgence of both theoretical and experimental interest in the chemical physics community. To systematically understand and investigate this phenomenon in electrolytes requires a theory of concentrated electrolytes to describe charge–charge correlations beyond the DH theory. We review the theories of electrolytes that can transition from the DH limit to concentrations where charge correlations dominate, giving rise to underscreening and the associated Kirkwood Transitions (KTs). In this perspective, we provide a conceptual approach to a theoretical formulation of electrolyte solutions that exploits the competition between molecular-informed short-range (SR) and long-range interactions. We demonstrate that all deviations from the DH limit for real electrolyte solutions can be expressed through a single function ΣQ that can be determined both theoretically and numerically. Importantly, ΣQ can be directly related to the details of SR interactions and, therefore, can be used as a tool to understand how differences in representations of interaction can influence collective effects. The precise function form of ΣQ can be inferred through a Gaussian field theory of both the number and charge densities. The resulting formulation is validated by experiment and can accurately describe the collective phenomenon of screening in concentrated bulk electrolytes. Importantly, the Gaussian field theory predictions of the screening lengths appear to be less than ∼1 nm at concentrations above KTs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Line operators in Chern-Simons-Matter theories and Bosonization in Three Dimensions II: Perturbative analysis and all-loop resummation

We study mesonic line operators in Chern-Simons theories with bosonic or fermionic matter in the fundamental representation. In this paper, we elaborate on the classification and properties of these operators using all loop resummation of large N perturbation theory. We show that these theories possess two conformal line operators in the fundamental representation. One is a stable renormalization group fixed point, while the other is unstable. They satisfy first-order chiral evolution equations, in which a smooth variation of the path is given by a factorized product of two mesonic line operators. The boundary operators on which the lines can end are classified by their conformal dimension and transverse spin, which we compute explicitly at finite ’t Hooft coupling. We match the operators in the bosonic and fermionic theories. Finally, we extend our findings to the mass deformed theories and discover that the duality still holds true.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Toward simulating quantum field theories with controlled phonon-ion dynamics: A hybrid analog-digital approach

Quantum field theories are the cornerstones of modern physics, providing relativistic and quantum mechanical descriptions of physical systems at the most fundamental level. Simulating real-time dynamics within these theories remains elusive in classical computing. This provides a unique opportunity for quantum simulators, which hold the promise of revolutionizing our simulation capabilities. Trapped-ion systems are successful quantum-simulator platforms for quantum many-body physics and can operate in digital, or gate-based, and analog modes. Inspired by the progress in proposing and realizing quantum simulations of a number of relativistic quantum field theories using trapped-ion systems, and by the hybrid analog-digital proposals for simulating interacting boson-fermion models, we propose hybrid analog-digital quantum simulations of selected quantum field theories, taking recent developments to the next level. On one hand, the semi-digital nature of this proposal offers more flexibility in engineering generic model interactions compared with a fully-analog approach. On the other hand, encoding the bosonic fields onto the phonon degrees of freedom of the trapped-ion system allows a more efficient usage of simulator resources, and a more natural implementation of intrinsic quantum operations in such platforms. This opens up new ways for simulating complex dynamics of e.g., Abelian and non-Abelian gauge theories, by combining the benefits of digital and analog schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Semi-Abelian gauge theories, non-invertible symmetries, and string tensions beyond N -ality

We study a 3d lattice gauge theory with gauge group U(1) N– 1 ⋉ S N , which is obtained by gauging the S N global symmetry of a pure U(1) N– 1 gauge theory, and we call it the semi-Abelian gauge theory. We compute mass gaps and string tensions for both theories using the monopole-gas description. We find that the effective potential receives equal contributions at leading order from monopoles associated with the entire SU( N ) root system. Even though the center symmetry of the semi-Abelian gauge theory is given by ℤ N , we observe that the string tensions do not obey the N -ality rule and carry more detailed information on the representations of the gauge group. We find that this refinement is due to the presence of non-invertible topological lines as a remnant of U(1) N– 1 one-form symmetry in the original Abelian lattice theory. Upon adding charged particles corresponding to W -bosons, such non-invertible symmetries are explicitly broken so that the N -ality rule should emerge in the deep infrared regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Time inversion symmetry in the Dirac and Schrödinger-Pauli theories

The Schrödinger-Pauli theory is generally believed to give a faithful representation of the nonrelativistic and weakly relativistic limit of the Dirac theory. However, the Schrödinger-Pauli theory is fundamentally incomplete in its account of broken time inversion symmetry, e.g., in magnetically ordered systems. Here, in the Dirac theory of the electron, magnetic order breaks time inversion symmetry even in the nonrelativistic limit, whereas time inversion symmetry is effectively preserved in the Schrödinger-Pauli theory in the absence of spin-orbit coupling. In the Dirac theory, the Berry curvature $1/(2m^2 c^2)$ is thus an intrinsic property of nonrelativistic electrons similar to the well-known spin magnetic moment $e\hbar/(2m)$, while this result is missed by the nonrelativistic or weakly relativistic Schrödinger-Pauli equation. In ferromagnetically ordered systems, the intrinsic Berry curvature yields a contribution to the anomalous Hall conductivity independent of spin-orbit coupling.

Winkler, R. [Northern Illinois Univ., DeKalb, IL (↗
DOE OSTI2020

Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory

Rate theories have found great utility across the chemical sciences by providing a physically transparent way to analyze dynamical processes. Here we demonstrate the benefits of using transition state theory and Marcus theory to study the rate of proton transfer in HCl solutions. By using long ab initio molecular dynamics simulations we show that good agreement is obtained between these two different formulations of rate theory and how they can be used to study the pathways and life-time of proton transfer in aqueous solution. Since both rate theory formulations utilize identical sets of molecular data, this provides a self-consistent theoretical picture of the rates of aqueous phase proton transfer. Specifically, we isolate and quantify the rates of proton transfer, ion-pair dissociation, and solvent exchange in concentrated HCl solutions. Our analysis predicts a concentration dependence to both proton transfer and ion-pairing. Moreover, our estimate of the life-time for the Zundel species is 0.8 ps and 1.3 ps for 2M and 8M HCl, respectively. In this paper, we demonstrate that concentration effects, can indeed be quantified through the combination of state-of-the-art simulation and theory and provides a picture of the important correlations between the cation (hydronium) and the counter-ion in acid solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theory of sigma bond resonance in flat boron materials

Abstract In chemistry, theory of aromaticity or π bond resonance plays a central role in intuitively understanding the stability and properties of organic molecules. Here we present an analogue theory for σ bond resonance in flat boron materials, which allows us to determine the distribution of two-center two-electron and three-center two-electron bonds without quantum calculations. Based on this theory, three rules are proposed to draw the Kekulé-like bonding configurations for flat boron materials and to explore their properties intuitively. As an application of the theory, a simple explanation of why neutral borophene with ~1/9 hole has the highest stability and the effect of charge doping on borophene’s optimal hole concentration is provided with the assumption of σ and π orbital occupation balance. Like the aromaticity theory for carbon materials, this theory greatly deepens our understanding on boron materials and paves the way for the rational design of various boron-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Scaling theory of three-dimensional magnetic reconnection spreading

We develop a first-principles scaling theory of the spreading of three-dimensional (3D) magnetic reconnection of finite extent in the out of plane direction. This theory addresses systems with or without an out of plane (guide) magnetic field, and with or without Hall physics. The theory reproduces known spreading speeds and directions with and without guide fields, unifying previous knowledge in a single theory. New results include: (1) Reconnection spreads in a particular direction if an x-line is induced at the interface between reconnecting and non-reconnecting regions, which is controlled by the out of plane gradient of the electric field in the outflow direction. (2) The spreading mechanism for anti-parallel collisionless reconnection is convection, as is known, but for guide field reconnection it is magnetic field bending. We confirm the theory using 3D two-fluid and resistive-magnetohydrodynamics simulations. (3) The theory explains why anti-parallel reconnection in resistive-magnetohydrodynamics does not spread. (4) The simulation domain aspect ratio, associated with the free magnetic energy, influences whether reconnection spreads or convects with a fixed x-line length. (5) We perform a simulation initiating anti-parallel collisionless reconnection with a pressure pulse instead of a magnetic perturbation, finding spreading is unchanged rather than spreading at the magnetosonic speed as previously suggested. The results provide a theoretical framework for understanding spreading beyond systems studied here, and are important for applications including two-ribbon solar flares and reconnection in Earth’s magnetosphere.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Thermal quasiparticle theory

The widely used thermal Hartree–Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is postulated in consultation with the second-order finite-temperature many-body perturbation theory (MBPT), which then dictates the corresponding thermal orbital (quasiparticle) energies in such a way that all fundamental thermodynamic relations are obeyed. The associated density matrix is of a one-electron type, whose diagonal elements take the form of the Fermi–Dirac distribution functions, when the grand potential is minimized. The formulas for the entropy and chemical potential are unchanged from those of Fermi–Dirac or thermal HF theory. The theory thus stipulates a finite-temperature extension of the second-order Dyson self-energy of one-particle many-body Green’s function theory and can be viewed as a second-order, diagonal, frequency-independent, thermal inverse Dyson equation. At low temperatures, the theory approaches finite-temperature MBPT of the same order, but it may outperform the latter at intermediate temperatures by including additional electron-correlation effects through orbital energies. Here, a physical meaning of these thermal orbital energies is proposed (encompassing that of thermal HF orbital energies, which has been elusive) as a finite-temperature version of Janak’s theorem.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Simple theory of chiral fermion dark matter

We propose a theory of chiral fermion dark matter (DM) with an isospin-3/2 fermion of a dark sector SU(2) D gauge symmetry, which is arguably the simplest chiral theory. An isospin-3 scalar breaks SU(2) D down to a discrete non-Abelian group T' and generates the DM mass. The SU(2) D gauge symmetry protects the DM mass and guarantees its stability. We derive consistency conditions for the theory and study its DM phenomenology. In some regions of parameters of the theory a two-component DM scenario is realized, consisting of a fermion and a boson, with the boson being the lightest T' nonsinglet field. In the case of single-component fermionic DM, we find that internal consistency of the theory, perturbativity arguments, and the observed relic abundance limit the DM mass to be less than 280 GeV, except when s-channel resonance regions are open for annihilation. For a significant part of the parameter space, the theory can be tested in DM direct-detection signals at the LZ and XENONnT experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Fuzzy gauge theory for quantum computers

Continuous gauge theories, because of their bosonic degrees of freedom, have an infinite-dimensional local Hilbert space. Encoding these degrees of freedom on qubit-based hardware demands some sort of “qubitization” scheme, where one approximates the behavior of a theory while using only finitely many degrees of freedom. We propose a novel qubitization strategy for gauge theories, called “fuzzy gauge theory,” building on the success of the fuzzy σ -model in earlier work. We provide arguments that the fuzzy gauge theory lies in the same universality class as regular gauge theory, in which case its use would obviate the need of any further limit besides the usual spatial continuum limit. Furthermore, we demonstrate that these models are relatively resource-efficient for quantum simulations. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Nonperturbative phase diagram of two-dimensional N = ( 2 , 2 ) super-Yang-Mills theory

We consider two-dimensional N = ( 2 , 2 ) Yang-Mills theory with gauge group SU ( N ) in Euclidean signature compactified on a torus with thermal fermion boundary conditions imposed on one cycle. We perform nonperturbative lattice analyses of this theory for large 12 ≤ N ≤ 20 . Although no holographic dual of this theory is yet known, we conduct numerical investigations to check for features similar to the two-dimensional N = ( 8 , 8 ) Yang–Mills theory, which has a well-defined gravity dual. We perform lattice field theory calculations to determine the phase diagram, observing a spatial deconfinement transition similar to the maximally supersymmetric case. However, the transition does not continue to low temperature, implying the absence of a topology-changing transition between black hole geometries in any holographic dual for this four-supercharge theory. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

RG-stable parameter relations of a scalar field theory in absence of a symmetry

Abstract The stability of tree-level relations among the parameters of a quantum field theory with respect to renormalization group (RG) running is typically explained by the existence of a symmetry. We examine a toy model of a quantum field theory of two real scalars in which a tree-level relation among the squared-mass parameters of the scalar potential appears to be RG-stable without the presence of an appropriate underlying symmetry. The stability of this relation with respect to renormalization group running can be explained by complexifying the original scalar field theory. It is then possible to exhibit a symmetry that guarantees the relations of relevant beta functions of squared-mass parameters of the complexified theory. Among these relations, we can identify equations that are algebraically identical to the corresponding equations that guarantee the stability of the relations among the squared-mass parameters of the original real scalar field theory where the symmetry of the complexified theory is no longer present.

Haber, Howard E. (ORCID:0000000173388104)↗
DOE OSTI2022

A Theory for the Response of Tropical Moist Convection to Mechanical Orographic Forcing

Abstract Spatial patterns of tropical rainfall are strongly influenced by mountains. Although theories for precipitation induced by convectively stable upslope ascent exist for the midlatitudes, these do not represent the interaction of moist convection with orographic forcing. Here, we present a theory for convective precipitation produced by the mechanical interaction of a tropical ridge with a basic-state horizontal wind. Deviations from this basic state are represented as the sum of a “dry” perturbation, due to the stationary orographic gravity wave, and a “moist” perturbation that carries the convective response. The moist component dynamics are subject to the weak temperature gradient approximation; they are forced by the dry mode’s influence on lower-tropospheric moisture and temperature. Analytical solutions provide estimates of the precipitation distribution, including peak precipitation, upstream extent, and rain shadow extent. The theory can be used with several degrees of complexity depending on the technique used to compute the dry mode, which can be drawn from linear mountain wave theory or full numerical simulations. To evaluate the theory, we use a set of convection-permitting simulations with a flow-perpendicular ridge in a long channel. The theory makes a good prediction for the cross-slope precipitation profile, indicating that the organization of convective rain by orography can be quantitatively understood by considering the effect of stationary orographic gravity waves on a lower-tropospheric convective quasi-equilibrium state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

$T\bar{T}$ in JT Gravity and BF Gauge Theory

JT gravity has a first-order formulation as a two-dimensional BF theory, which can be viewed as the dimensional reduction of the Chern-Simons description of 3d 3 d gravity. We consider {T\overbar{T}} T T ¯ -type deformations of the (0+1) ( 0 + 1 ) -dimensional dual to this 2d 2 d BF theory and interpret the deformation as a modification of the BF theory boundary conditions. The fundamental observables in this deformed BF theory, and in its 3d 3 d Chern-Simons lift, are Wilson lines and loops. In the 3d 3 d Chern-Simons setting, we study modifications to correlators involving boundary-anchored Wilson lines which are induced by a {T\overbar{T}} T T ¯ deformation on the 2d 2 d boundary; results are presented at both the classical level (using modified boundary conditions) and the quantum-mechanical level (using conformal perturbation theory). Finally, we calculate the analogous deformed Wilson line correlators in 2d 2 d BF theory below the Hagedorn temperature where the principal series dominates over the discrete series.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗