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DOE OSTI2024

Quarkonium polarization in medium from open quantum systems and chromomagnetic correlators

Here, by considering the Markovian condition and applying the Wigner transformation upon the diagonal spin components of the quarkonium density matrix with the semiclassical expansion, we systematically derive the Boltzmann transport equation for quarkonia with polarization dependence in the quantum optical limit. Unlike the spin-independent collision terms governed by certain chromoelectric field correlators, new gauge invariant correlators of chromomagnetic fields determine the recombination and dissociation terms with polarization dependence at the order we are working. We also derive a Lindblad equation describing the in-medium transitions between spin-singlet and spin-triplet heavy quark-antiquark pairs in the quantum Brownian motion limit. The Lindblad equation is governed by new transport coefficients defined in terms of the chromomagnetic field correlators. Our formalism is generic and valid for both weakly coupled and strongly coupled quark gluon plasmas. It can be further applied to study spin alignment of vector quarkonia in heavy ion collisions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Theory of correlation effects in dusty plasmas

A theory of correlation effects in dusty plasmas based on a suitably augmented Debye Huckel approximation is proposed. A model which takes into account the confinement of the dust within the plasma (by external fields) is considered. The dispersion relation of compressional modes with correlation effects is obtained. Results show that strong coupling effects may be subdominant even when Γ ≫ 1. Thus, in the limit Γ→0 and/or κ → ∞, one obtains the weakly coupled dust thermal mode. In the range of values of Γ ≫ 1, the strong coupling effects scale with κ instead of Γ; increasing Γ increases the dust acoustic waves phase velocity C{sub DAW} in this regime. In the limit Γ≫1,κ≪1, one obtains the weakly coupled dust acoustic wave. Only in the limit Γ≫1,κ≥1, one obtains strong coupling effects, e.g., the dust lattice waves (κ=a/λ{sub d}, a is the mean particle distance and λ{sub d} is the Debye length). Observations from a number of experiments are explained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Asymptotic gauge symmetry and UV extension of the nonperturbative coupling in holographic QCD

We extend our recent analytic study of the strong coupling 𝛼 eff in the nonperturbative and near-perturbative regimes [Phys. Rev. Lett. 133, 181901 (2024)] by imposing rigorous renormalization-group constraints from asymptotically free gauge theories at 𝑄 2 → ∞. The asymptotic boundary conditions modify the scaling properties of 𝛼eff at large values of the momentum transfer 𝑄 2 and lead to a scale-dependent confinement strength 𝜅⁡(𝑄 2 ). This requires that both 𝜅⁡(𝑄 2 ) and 𝛼 eff⁡ (𝑄 2 , 𝜅⁡(𝑄 2 )) remain holomorphic in the complex 𝑄 2 plane, except at the physical cuts associated with the heavy-quark thresholds and the singularity flow trajectory studied in our previous Letter. For color SU(3), a precise connection is found between the scaling exponent of 𝜅⁡(𝑄 2 ) in the ultraviolet, the value of the infrared fixed point of the strong coupling, and the number of flavors in agreement with observations. The nonperturbative analytic model gives an accurate description of the strong coupling across all scales, up to the highest available data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Determination of the chemical shift tensor anisotropy and asymmetry of strongly dipolar coupled protons under fast MAS

Orientationally-dependent interactions such as dipolar coupling, quadrupolar coupling, and chemical shift anisotropy (CSA) contain a wealth of spatial information that can be used to elucidate molecular conformations and dynamics. To determine the sign of the chemical shift tensor anisotropy parameter (δ aniso ), both the |m| = 1 and |m| = 2 components of the CSA need to be symmetry allowed, while the recoupling of the |m| = 1 term is accompanied with the reintroduction of homonuclear dipolar coupling components. Therefore, previously suggested sequences which solely recouple the |m| = 2 term cannot determine the sign a 1 H's δ aniso in a densely-coupled network. Here, we demonstrate the CSA recoupling of strongly dipolar coupled 1 H spins using the $Cn^1_n (90_{0}360_{180}540_{0}360_{180}90_{0})$ sequence. This pulse scheme recouples both the |m| = 1 and |m| = 2 CSA terms but the scaling factors for the homonuclear dipolar coupling terms are zeroed. Consequently, the sequence is sensitive to the sign of δ aniso but is not influenced by homonuclear dipolar interactions.

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

Spatially Resolved Near Field Spectroscopy of Vibrational Polaritons at the Small N Limit

Vibrational polaritons, which have been primarily studied in Fabry–Pérot cavities with a large number of molecules (N ~ 10 6 –10 10 ) coupled to the resonator mode, exhibit various experimentally observed effects on chemical reactions. However, the exact mechanism is elusively understood from the theoretical side, as the large number of molecules involved in an experimental strong coupling condition cannot be represented completely in simulations. This discrepancy between theory and experiment arises from computational descriptions of polariton systems typically being limited to only a few molecules, thus failing to represent the experimental conditions adequately. To address this mismatch, we used surface phonon polariton (SPhP) resonators as an alternative platform for vibrational strong coupling. SPhPs exhibit strong electromagnetic confinement on the surface and thus allow for coupling to a small number of molecules. As a result, this platform can enhance nonlinearity and slow down relaxation to the dark modes. In this study, we fabricated a pillar-shaped quartz resonator and then coated it with a thin layer of cobalt phthalocyanine (CoPc). By employing scattering-type scanning near-field optical microscopy (s-SNOM), we spatially investigated the dependency of vibrational strong coupling on the spatially varying electromagnetic field strength and demonstrated strong coupling with 38,000 molecules only–reaching to the small N limit. Through s-SNOM analysis, we found that strong coupling was observed primarily on the edge of the quartz pillar and the apex of the s-SNOM tip, where the maximum field enhancement occurs. In contrast, a weak resonance signal and lack of coupling were observed closer to the center of the pillar. This work demonstrates the importance of spatially resolved polariton systems in nanophotonic platforms and lays a foundation to explore polariton chemistry and chemical dynamics at the small N limit–one step closer to reconcile with high-level quantum calculations.

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

Simulating noise on a quantum processor: interactions between a qubit and resonant two-level system bath

Material defects fundamentally limit the coherence times of superconducting qubits, and manufacturing completely defect-free devices is not yet possible. Therefore, understanding the interactions between defects and a qubit in a real quantum processor design is essential. We build a model that incorporates the standard tunneling model, the electric field distributions in the qubit, and open quantum system dynamics, and draws from the current understanding of two-level system (TLS) theory. Specifically, we start with one million TLSs distributed on the surface of a qubit and pick the 200 systems that are most strongly coupled to the qubit. We then perform a full Lindbladian simulation that explicitly includes the coherent coupling between the qubit and the TLS bath to model the time dependent density matrix of resonant TLS defects and the qubit. We find that the 200 most strongly coupled TLSs can accurately describe the qubit energy relaxation time. This work confirms that resonant TLSs located in areas where the electric field is strong can significantly affect the qubit relaxation time, even if they are located far from the Josephson junction (JJ). Similarly, a strongly-coupled resonant TLS located in the JJ does not guarantee a reduced qubit relaxation time if a more strongly coupled TLS is far from the JJ. In addition to the coupling strengths between TLSs and the qubit, the model predicts that the geometry of the device and the TLS relaxation time play a significant role in qubit dynamics. Our work can provide guidance for future quantum processor designs with improved qubit coherence times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Exploring the crossover between high-energy-density plasma and ultracold neutral plasma physics

In this paper, we present ideas that were part of the miniconference on the crossover between High Energy Density Plasmas (HEDP) and Ultracold Neutral Plasmas (UNPs) at the 60th Annual Meeting of the American Physical Society Division of Plasma Physics, November 2018. We give an overview of UNP experiments with an emphasis on measurements of the time-evolving ion density and velocity distributions, the electron-ion thermalization rate, and plasma self-assembly—all just inside the strongly coupled plasma regime. We also present theoretical and computational models that were developed to understand a subset of HEDP experiments. However, because HEDP experiments display similar degrees of strong coupling, many aspects of these models can be vetted using precision studies of UNPs. This comparison is important because some statistical assumptions used for ideal plasmas are of questionable validity in the strongly coupled plasma regime. We summarize two theoretical approaches that extend kinetic theories into the strong-coupling regime and show good agreement for momentum transfer and self-diffusion. As capabilities improve, both computationally and experimentally, UNP measurements may help guide the ongoing development of HEDP-appropriate plasma models. Future opportunities in viscosity, energy relaxation, and magnetized plasmas are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2010

Phase transitions in a gas of anyons

We continue our numerical Monte Carlo simulation of a gas of closed loops on a 3 dimensional lattice, however, now in the presence of a topological term added to the action which corresponds to the total linking number between the loops. We compute the linking number using a novel approach employing certain notions from knot theory. Adding the topological term converts the particles into anyons. Interpreting the model as an effective theory that describes the 2+1-dimensional Abelian Higgs model in the asymptotic strong-coupling regime, the topological linking number simply corresponds to the addition to the action of the Chern-Simons term. The system continues to exhibit a phase transition as a function of the vortex mass as it becomes small. We find the following new results. The Chern-Simons term has no effect on the Wilson loop. On the other hand, it does effect the 't Hooft loop of a given configuration, adding the linking number of the 't Hooft loop with all of the dynamical vortex loops. We find the unexpected result that both the Wilson loop and the 't Hooft loop exhibit a perimeter law even though there are no massless particles in the theory, in both phases of the theory. It should be noted that our method suffers from numerical instabilities if the coefficient of the Chern-Simons term is too large; thus, we have restricted our results to small values of this parameter. Furthermore, interpreting the lattice loop gas as an effective theory describing the Abelian Higgs model is only known to be true in the infinite coupling limit; for strong but finite coupling this correspondence is only a conjecture, the validity of which is beyond the scope of this article.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Limitation of the Lee–Huang–Yang interaction in forming a self-bound state in Bose–Einstein condensates

The perturbative Lee–Huang–Yang (LHY) interaction proportional to n{sup 3∕2}, where n is the density, creates an infinitely repulsive potential at the center of a Bose–Einstein condensate (BEC) with net attraction, which stops the collapse to form a self-bound state in a dipolar BEC and in a binary BEC. However, recent microscopic calculations of the non-perturbative beyond-mean-field (BMF) interaction indicate that the LHY interaction is valid only for very small values of gas parameter x. We show that a realistic non-perturbative BMF interaction can stop collapse and form a self-bound state only in a weakly attractive binary BEC with small x values (x⪅0.01), whereas the perturbative LHY interaction stops collapse for all attractions. We demonstrate these aspects using an analytic BMF interaction with appropriate weak-coupling LHY and strong coupling limits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry

Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light–matter interactions down to the nanoscale. Combining concepts from each of these fields, there is now an opportunity to create and manipulate photonic matter via strong coupling of molecules to the electromagnetic field. Toward this goal, here we demonstrate a first principles framework to calculate polaritonic excited-state potential-energy surfaces, transition dipole moments, and transition densities for strongly coupled light–matter systems. In particular, we demonstrate the applicability of our methodology by calculating the polaritonic excited-state manifold of a formaldehyde molecule strongly coupled to an optical cavity. This proof-of-concept calculation shows how strong coupling can be exploited to alter photochemical reaction pathways by influencing avoided crossings with tuning of the cavity frequency and coupling strength. Therefore, by introducing an ab initio method to calculate excited-state potential-energy surfaces, our work opens a new avenue for the field of polaritonic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The role of cytosine methylation on charge transport through a DNA strand

Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modification remains challenging. In this work, we computationally explore the possibility of detecting methylated DNA strands through direct electrical conductance measurements. Using density functional theory and the Landauer-Büttiker method, we study the electronic properties and charge transport through an eight base-pair methylated DNA strand and its native counterpart. We first analyze the effect of cytosine methylation on the tight-binding parameters of two DNA strands and then model the transmission of the electrons and conductance through the strands both with and without decoherence. We find that the main difference of the tight-binding parameters between the native DNA and the methylated DNA lies in the on-site energies of (methylated) cytosine bases. The intra- and inter-strand hopping integrals between two nearest neighboring guanine base and (methylated) cytosine base also change with the addition of the methyl groups. Our calculations show that in the phase-coherent limit, the transmission of the methylated strand is close to the native strand when the energy is nearby the highest occupied molecular orbital level and larger than the native strand by 5 times in the bandgap. The trend in transmission also holds in the presence of the decoherence with the same rate. The lower conductance for the methylated strand in the experiment is suggested to be caused by the more stable structure due to the introduction of the methyl groups. We also study the role of the exchange-correlation functional and the effect of contact coupling by choosing coupling strengths ranging from weak to strong coupling limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Attractive Hubbard model with disorder and the generalized Anderson theorem

Using the generalized DMFT+Σ approach, we study the influence of disorder on single-particle properties of the normal phase and the superconducting transition temperature in the attractive Hubbard model. A wide range of attractive potentials U is studied, from the weak coupling region, where both the instability of the normal phase and superconductivity are well described by the BCS model, to the strong-coupling region, where the superconducting transition is due to Bose-Einstein condensation (BEC) of compact Cooper pairs, formed at temperatures much higher than the superconducting transition temperature. We study two typical models of the conduction band with semi-elliptic and flat densities of states, respectively appropriate for three-dimensional and two-dimensional systems. For the semi-elliptic density of states, the disorder influence on all single-particle properties (e.g., density of states) is universal for an arbitrary strength of electronic correlations and disorder and is due to only the general disorder widening of the conduction band. In the case of a flat density of states, universality is absent in the general case, but still the disorder influence is mainly due to band widening, and the universal behavior is restored for large enough disorder. Using the combination of DMFT+Σ and Nozieres-Schmitt-Rink approximations, we study the disorder influence on the superconducting transition temperature T{sub c} for a range of characteristic values of U and disorder, including the BCS-BEC crossover region and the limit of strong-coupling. Disorder can either suppress T{sub c} (in the weak-coupling region) or significantly increase T{sub c} (in the strong-coupling region). However, in all cases, the generalized Anderson theorem is valid and all changes of the superconducting critical temperature are essentially due to only the general disorder widening of the conduction band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Bragg polaritons in a ZnSe-based unfolded microcavity at elevated temperatures

In this contribution, we present strong coupling of ZnSe quantum well excitons to Bragg modes resulting in the formation of Bragg polariton eigenstates, characterized by a small effective mass in comparison to a conventional microcavity. We observe an anticrossing of the excitonic and the photonic component in our sample being a clear signature for the strong-coupling regime. The anticrossing is investigated by changing the detuning between the excitonic components and the Bragg mode. We find anticrossings between the first Bragg mode and the heavy- as well as light-hole exciton, respectively, resulting in three polariton branches. The observed Bragg-polariton branches are in good agreement with theoretical calculations. The strong indication for the existence of strong coupling is traceable up to a temperature of 200 K, with a Rabi-splitting energy of 24 meV and 13 meV for the Bragg mode with the heavy- and light-hole exciton, respectively. These findings demonstrate the advantages of this sample configuration for ZnSe-based devices for the strong coupling regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Entanglement dynamics of two independent Jaynes-Cummings atoms without the rotating-wave approximation

Entanglement evolution of two independent Jaynes-Cummings atoms without the rotating-wave approximation (RWA) is studied by a numerically exact approach. Previous results based on the RWA are essentially modified in the strong-coupling regime (g{>=}0.1), which has been reached in the recent experiments on the flux qubit coupled to the LC resonator. For the initial Bell state with anticorrelated spins, entanglement sudden death (ESD) is absent in the RWA but does appear in the present numerical calculation without the RWA. Aperiodic entanglement evolution in the strong-coupling regime is observed. The strong atom-cavity coupling facilitates the ESD. The sign of the detuning plays an essential role in the entanglement evolution for strong coupling, which is irrelevant in the RWA. Analytical results based on an unitary transformation are also given, which could not modify the RWA picture essentially. It is suggested that the activation of the photons may be the origin of ESD in this system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Lattice distortion-induced phase transformations in La{sub 1-y}Pr{sub y}MnO{sub 3+{delta}} manganites

The structural and magnetic phase transformations that occur in the system of self-doped La{sub 1-y}Pr{sub y}MnO{sub 3+{delta}} ({delta} Almost-Equal-To 0.1, 0 {<=} y {<=} 1) manganites in the temperature range 4.2-300 K are studied by X-ray diffraction and measuring the temperature and field dependences of dc magnetization. The low-temperature magnetic phase transformations induced by the substitution of Pr for La correlate well with the structural phase transformations at T = 300 K, which indicates a strong coupling of the electronic and magnetic subsystems of La{sub 1-y}Pr{sub y}MnO{sub 3+{delta}} manganites with the crystal lattice. The anomalies of the magnetic and structural properties detected in this work in the form of peaks and inflection points in the concentration dependences of the magnetization and lattice parameters of the pseudocubic phase of La{sub 1-y}Pr{sub y}MnO{sub 3+{delta}} (0.1 {<=} y {<=} 0.7) in the temperature range 4.2-300 K are explained in terms of the existing concepts of the effect of Fermi surface nesting on the renormalization of the density of states and the hole dispersion near E{sub F} in the presence of a strong coupling of holes with low-frequency optical phonons, which results in their transformation into quasiparticles. The narrow peak in the magnetization curve M(y) of La{sub 1-y}Pr{sub y}MnO{sub 3+{delta}} that is detected near y = 0.3 at T = 4.2 K is assumed to correspond to the peak of coherence of quasiparticles with a low energy of coupling with the crystal lattice near E{sub F}, which was found earlier in the photoelectron emission spectra of manganites. The disappearance of the narrow magnetization peak with increasing Pr concentration is explained by the transition of charge carriers from the mode of 'light' holes weakly coupled to one of the soft phonons to the mode of 'heavy' holes strongly coupled to several phonons. The transition between phases with strongly different effective quasiparticle masses proceeds jumpwise; that is, it has features of the metal-insulator Mott transition and is accompanied by the transition from 3D to 2D quasiparticle motion in planes ab.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗