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At least 307 records · Page 17
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DOE OSTI2021

Constructing tensor network influence functionals for general quantum dynamics

Here, we describe an iterative formalism to compute influence functionals that describe the general quantum dynamics of a subsystem beyond the assumption of linear coupling to a quadratic bath. We use a space-time tensor network representation of the influence functional and investigate its approximability in terms of its bond dimension and time-like entanglement in the tensor network description. We study two numerical models, the spin-boson model and a model of interacting hard-core bosons in a 1D harmonic trap. We find that the influence functional and the intermediates involved in its construction can be efficiently approximated by low bond dimension tensor networks in certain dynamical regimes, which allows the quantum dynamics to be accurately computed for longer times than with direct time evolution methods. However, as one iteratively integrates out the bath, the correlations in the influence functional can first increase before decreasing, indicating that the final compressibility of the influence functional is achieved via non-trivial cancellation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nonuniqueness of generalized quantum master equations for a single observable

When deriving exact generalized master equations for the evolution of a reduced set of degrees of freedom, one is free to choose what quantities are relevant by specifying projection operators. However, obtaining a reduced description does not always need to be achieved through projections-one can also use conservation laws for this purpose. Such an operation should be considered as distinct from any kind of projection; that is, projection onto a single observable yields a different form of master equation compared to that resulting from a projection followed by the application of a constraint. Here, we give a simple example to show this point and give relationships that the different memory kernels must satisfy to yield the same dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

An implementation of a high-order generalized finite difference method for solving the time-harmonic cold plasma wave equation in toroidal geometry

A high-order physics-informed meshless finite difference numerical technique is introduced for solving the time-harmonic cold plasma wave equation in toroidal geometries, presenting a novel application of the generalized finite difference (GFD) method to plasma wave simulations. The algorithm employs an irregular distribution of computational points, with local point density informed by the shortest wavelength derived from the cold plasma dispersion relation. Numerical stability and robustness are addressed using regularization techniques. The algorithm, implemented for two spatial dimensions, solves for the wave electric field and is demonstrated to achieve convergence rates of $\mathcal{O}$($\mathcal{h}$ $\mathcal{P}$ )⁠. Verification tests reproduce plane wave solutions, and example simulations of ion cyclotron resonance heating and electron cyclotron resonance heating demonstrate its capability, approaching realistic tokamak plasma scenarios. This work contributes to laying a foundation for the GFD method to be used in more sophisticated, optimized, and physically realistic full-wave simulations in time-harmonic plasma wave research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Perspective of Fermi’s golden rule and its generalizations in chemical physics

This perspective provides a succinct history of Fermi’s golden rule (FGR), an overview of its derivation, assumptions, and representative forms. Major applications of FGR, mostly in the field of chemical physics, are reviewed. These illustrate the broad applicability and success of FGR. Ambiguities and open issues encountered in practical applications of FGR are clarified. Recent advances in generalizations of FGR and computational methods for practical applications are addressed.

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

Generalized scaling of spin qubit coherence in over 12,000 host materials

Significance Atomic defects in solid-state materials are promising candidates as quantum bits, or qubits. New materials are actively being investigated as hosts for new defect qubits; however, there are no unifying guidelines that can quantitatively predict qubit performance in a new material. One of the most critical property of qubits is their quantum coherence. While cluster correlation expansion (CCE) techniques are useful to simulate the coherence of electron spins in defects, they are computationally expensive to investigate broad classes of stable materials. Using CCE simulations, we reveal a general scaling relation between the electron spin coherence time and the properties of qubit host materials that enables rapid and quantitative exploration of new materials hosting spin defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Ab initio generalized Langevin equation

We introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are constructed in the context of the Mori–Zwanzig formalism, under the constraint of the fluctuation–dissipation theorem. Combined with deep potential molecular dynamics and electronic density functional theory, this approach opens the way to multiscale modeling in a variety of situations. Here, we demonstrate this capability with a study of two mesoscale processes in crystalline lead titanate, namely the field-driven dynamics of a planar ferroelectric domain wall, and the dynamics of an extensive lattice of coarse-grained electric dipoles. In the first case, AIGLE extends the reach of ab initio simulations to a regime of noise-driven motions not accessible to molecular dynamics. In the second case, AIGLE deals with an extensive set of CVs by adopting a local approximation for the memory kernel and retaining only short-range noise correlations. The scheme is computationally more efficient than molecular dynamics by several orders of magnitude and mimics the microscopic dynamics at low frequencies where it reproduces accurately the dominant far-infrared absorption frequency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Gravitational wave propagation beyond general relativity: waveform distortions and echoes

We study the cosmological propagation of gravitational waves (GWs) beyond general relativity (GR) across homogeneous and isotropic backgrounds. We consider scenarios in which GWs interact with an additional tensor field and use a parametrized phenomenological approach that generically describes their coupled equations of motion. We analyze four distinct classes of derivative and non-derivative interactions: mass, friction, velocity, and chiral. We apply the WKB formalism to account for the cosmological evolution and obtain analytical solutions to these equations. We corroborate these results by analyzing numerically the propagation of a toy GW signal. We then proceed to use the analytical results to study the modified propagation of realistic GWs from merging compact binaries, assuming that the GW signal emitted is the same as in GR. We generically find that tensor interactions lead to copies of the originally emitted GW signal, each one with its own possibly modified dispersion relation. These copies can travel coherently and interfere with each other leading to a scrambled GW signal, or propagate decoherently and lead to echoes arriving at different times at the observer that could be misidentified as independent GW events. Depending on the type of tensor interaction, the detected GW signal may exhibit amplitude and phase distortions with respect to a GW waveform in GR, as well as birefringence effects. Furthermore, we discuss observational probes of these tensor interactions with both individual GW events, as well as population studies for both ground- and space-based detectors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. Furthermore, we also consider various solvers to identify solutions of the GUCC equations. We use N 2 , H 2 O, and C 2 H 4 , and benchmark systems to illustrate the performance of the combined framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

General relativity’s energy and positivity: a brief history

I give a brief review of the search for a proper definition of energy in General Relativity (GR), a far from trivial quest, which was only completed after four and a half decades. The equally (or perhaps more) difficult task of establishing its positivity—it was to take another 15 plus years—will then be summarized. Extension to cosmological GR is included. Mention is made of some recent offshoots. An invitation to submit a review to the Proceedings of the Royal Society prompts revisiting a subject of central importance both to GR and to my own past research—its energy definition and positivity. While there are no loose ends left, a summary may be of some use to students and non-experts. Exposure to introductory GR is useful. So, we will divide this survey into two unequal parts: first, the original GR without a cosmological constant, then extend it to the rather different two cases of A ≠ 0

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Complete definition of 𝑁 →Δ transition generalized parton distributions

We revisit the definition of the leading-twist chiral-even generalized parton distributions (GPDs) for 𝑁 →Δ baryon transitions. We identify and address deficiencies in previous definitions of the transition GPDs inspired by the transition form factors of the vector and axial vector currents. Through systematic analysis of all possible covariant structures, respecting discrete symmetries and the baryon spinor equations of motion, we derive complete sets of independent structures for the transition matrix elements of the vector and axial vector partonic operators. They contain additional structures proportional to the light-cone vector, corresponding to transition GPDs of vanishing first moment, which were not included in previous parametrizations. Their presence is confirmed independently by the light-front multipole expansion and the cross-channel SO(3) partial-wave analysis of the transition matrix elements. Our analysis provides a complete definition of the 𝑁 →Δ transition GPDs for use in theoretical and phenomenological studies.

baryons↗
DOE OSTI2020

Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional

For orbital-free ab initio molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free energy. This is achieved by systematic finite-temperature extension of our recent LKT ground state non-interacting kinetic energy GGA functional (Phys. Rev. B 98, 041111(R) (2018)). We test the performance of the new functional first via static lattice calculations on crystalline aluminum and silicon. Then we compare deuterium equation of state results against both path-integral Monte Carlo and conventional (orbital-dependent) Kohn-Sham results. The new functional, denoted LKTF, outperforms the previous best semi-local free energy functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), and provides modestly faster simulations. Finally, we discuss subtleties of identification of kinetic and entropic contributions to non-interacting free-energy functionals obtained by extension from ground state orbital-free kinetic energy functionals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Gravity Probe Spin: Prospects for measuring general-relativistic precession of intrinsic spin using a ferromagnetic gyroscope

An experimental test at the intersection of quantum physics and general relativity is proposed: measurement of relativistic frame dragging and geodetic precession using intrinsic spin of electrons. Furthermore, the behavior of intrinsic spin in spacetime dragged and warped by a massive rotating body is an experimentally open question, hence the results of such a measurement could have important theoretical consequences. Such a measurement is possible by using mm-scale ferromagnetic gyroscopes in orbit around the Earth. Under conditions where the rotational angular momentum of a ferromagnet is sufficiently small, a ferromagnet’s angular momentum is dominated by atomic electron spins and is predicted to exhibit macroscopic gyroscopic behavior. If such a ferromagnetic gyroscope is sufficiently isolated from the environment, rapid averaging of quantum uncertainty via the spin-lattice interaction enables readout of the ferromagnetic gyroscope dynamics with sufficient sensitivity to measure both the Lense-Thirring (frame dragging) and de Sitter (geodetic precession) effects due to the Earth.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Cosmological consequences of first-order general-relativistic viscous fluid dynamics

In this work, we investigate the out-of-equilibrium dynamics of viscous fluids in a spatially flat Friedmann-LemaîtreRobertson-Walker cosmology using the most general causal and stable viscous energy-momentum tensor defined at first order in spacetime derivatives. In this new framework a pressureless viscous fluid having equilibrium energy density ρ can evolve to an asymptotic future solution in which the Hubble parameter approaches a constant while ρ → 0, even in the absence of a cosmological constant (i.e., Λ = 0). Thus, while viscous effects in this model drive an accelerated expansion of the universe, the equilibrium energy density itself vanishes, leaving behind only the acceleration. This behavior emerges as a consequence of causality in first-order theories of relativistic fluid dynamics and it is fully consistent with Einstein’s equations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Ameliorating the Courant-Friedrichs-Lewy condition in spherical coordinates: A double FFT filter method for general relativistic MHD in dynamical spacetimes

Numerical simulations of merging compact objects and their remnants form the theoretical foundation for gravitational wave and multimessenger astronomy. While Cartesian-coordinate-based adaptive mesh refinement is commonly used for simulations, spherical-like coordinates are more suitable for nearly spherical remnants and azimuthal flows due to lower numerical dissipation in the evolution of fluid angular momentum, as well as requiring fewer numbers of computational cells. However, the use of spherical coordinates to numerically solve hyperbolic partial differential equations can result in severe Courant-Friedrichs-Lewy (CFL) stability condition time step limitations, which can make simulations prohibitively expensive. This paper addresses this issue for the numerical solution of coupled spacetime and general relativistic magnetohydrodynamics evolutions by introducing a double fast Fourier transform (FFT) filter and implementing it within the fully message passing interface (mpi)-parallelized sphericalnr framework in the einstein toolkit. In conclusion, we demonstrate the effectiveness and robustness of the filtering algorithm by applying it to a number of challenging code tests, and show that it passes these tests effectively, demonstrating convergence while also increasing the time step significantly compared to unfiltered simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Extracting transition generalized parton distributions from hard exclusive pion-nucleon scattering

We study the extraction of transition generalized parton distributions (GPDs) from production of two back-to-back high transverse momentum photons ( γ γ ) and a massive pair of leptons ( ℓ + ℓ − ) in hard exclusive pion-nucleon scattering. We argue that the exclusive scattering amplitude of both processes could be factorized into nonperturbative pion distribution amplitude and nucleon transition GPDs that are convoluted with perturbatively calculable short-distance matching coefficients. We demonstrate that the exclusive diphoton production not only is complementary to the Drell-Yan-type dilepton production for extracting the GPDs but also provides enhanced sensitivities for extracting the parton momentum fraction x dependence of the GPDs. We show that both exclusive observables are physically measurable at the J-PARC and AMBER experiment energies. If the target nucleon can be polarized, corresponding spin asymmetries can offer additional sensitivities for extracting transition GPDs. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Phase diagram of generalized XY model using the tensor renormalization group

We use the higher-order tensor renormalization group method to study the two-dimensional generalized XY model that admits integer and half-integer vortices. This model is the deformation of the classical XY model and has a rich phase structure consisting of nematic, ferromagnetic, and disordered phases and three transition lines belonging to the Berezinskii-Kosterlitz-Thouless and Ising class. We explore the model for a wide range of temperatures, T , and the deformation parameter, Δ , and compute specific heat along with integer and half-integer magnetic susceptibility, finding both Berezinskii-Kosterlitz-Thouless-like and Ising-like transitions and the region where they meet. Published by the American Physical Society 2024

2-dimensional systems↗
DOE OSTI2025

Chiral-odd generalized parton distributions in the large-𝑁 𝑐 limit of QCD: Spin-flavor structure, polynomiality, and sum rules

We study the nonperturbative properties of the nucleon’s chiral-odd generalized parton distributions (transversity GPDs) in the large-𝑁 𝑐 limit of QCD. This includes the parametric ordering of the spin-flavor components, the polynomiality property of the moments, and the sum rules connecting the GPDs with the tensor form factors. A multipole expansion in the transverse momentum transfer is used to enumerate and interpret the structures in the nucleon matrix element of the chiral-odd partonic operator, including monopole, dipole and quadrupole terms. The 1/𝑁 𝑐 expansion of the GPDs is performed using the abstract mean-field picture of baryons in the large-𝑁 𝑐 limit and its symmetries. We derive a large-𝑁 𝑐 relation between the flavor-nonsinglet GPDs 𝐸$^{𝑢−𝑑}_𝑇$ and $\tilde{𝐻}^{𝑢−𝑑}_𝑇$ and test it with recent lattice QCD results. We show that the polynomiality property and sum rules of the GPDs are fulfilled with the restricted realization of translational and rotational invariance in the mean-field picture. The results provide a basis for the phenomenological analysis of chiral-odd GPDs and hard exclusive processes in the large-𝑁 𝑐 limit, and for calculations in specific dynamical models.

generalized parton distributions↗
DOE OSTI2025

General relativistic hydrodynamic simulations of binary strange star mergers

We perform fully general-relativistic simulations of binary strange star mergers considering two different approaches for thermal effects. The first uses a cold equation of state (EOS) derived from a modified version of the MIT bag model which is then supplemented by a Γ-law correction. The second approach employs a microphysical description of the finite-temperature effects. We describe results obtained with the two treatments, highlighting the influence of thermal effects. We find that the postmerger dynamics differs significantly in the two cases, leading to quantitative differences in the postmerger gravitational-wave spectrum and ejecta mass. The peak frequency of the postmerger gravitational-wave emission is consistent with the established quasi-universal relations for binary neutron star mergers and as a result, our simulations cannot distinguish between mergers of neutron stars and those of strange stars. Our models with realistic treatment of finite-temperature effects produce a significant amount of ejecta ≳0.02 M ⊙ ​. Here, the resulting flux of strangelets near the Earth, computed assuming that all neutron star mergers are in fact strange-stars mergers and that the binary considered here is representative, is in tension with experimental upper limits. As such, our results tentatively disfavor a scenario in which strange-quark matter is the lowest energy state of matter.

79 ASTRONOMY AND ASTROPHYSICS↗