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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

Here, we present a fast, asymptotically linear-scaling implementation of the perturbative quadruples energy correction in coupled-cluster theory using local natural orbitals. Our work follows the domain-based local pair natural orbital (DLPNO) approach previously applied to lower levels of excitations in coupled-cluster theory. Our DLPNO-CCSDT(Q) algorithm uses converged doubles and triples amplitudes from a preceding DLPNO-CCSDT computation to compute the quadruples amplitude and energy in the quadruples natural orbital (QNO) basis. We demonstrate the compactness of the QNO space, showing that more than 95% of the (Q) correction can be recovered using relatively loose natural orbital cutoffs, compared to the tighter cutoffs used in pair and triples natural orbitals at lower levels of coupled-cluster theory. We also highlight the accuracy of our algorithm in the computation of relative energies, which yields deviations of sub-kJ mol −1 in relative energy compared to the canonical CCSDT(Q). Timings are conducted on a series of growing linear alkanes (up to 10 carbons and 608 basis functions) and water clusters (up to 49 water molecules and 2842 basis functions) to establish the asymptotic linear-scaling of our DLPNO-(Q) algorithm.

Auxiliary functions↗
DOE OSTI2025

Symmetry-projected spin-AGP methods applied to spin systems

Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto space group symmetry as well as complex conjugation, spin-flip, and time-reversal symmetries. The method is benchmarked on the 1D XXZ model and the 2D J 1 − J 2 model with square and triangular lattices. Our results indicate that symmetry projection methods provide a powerful tool for frustrated spin systems.

Antisymmetrized geminal power↗
DOE OSTI2026

Solvent effects on triplet yields in BODIPY-based photosensitizers

Here, we employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models informed by first-principles calculations complete with a molecular representation of solvents of different polarities, we elucidate the interplay of the internal and environmental interactions underlying triplet yield. We find that triplet yields depend sensitively on the dielectric stabilization of the charge transfer intermediate that facilitates a transition into the triplet manifold. Our results illustrate the importance of molecularly detailed models in understanding the excited-state internal charge-transfer dynamics of photochemically relevant organic molecules.

Coello Escalante, Leonardo [University of Californ↗
DOE OSTI2020

Murray Gell-Mann

Murray Gell-Mann, the preeminent architect of theoretical elementary-particle physics, died on 24 May 2019 in Santa Fe, New Mexico. He received the 1969 Nobel Prize “for his contributions and discoveries concerning the classification of elementary particles and their interactions.” His contributions to physics include many foundational ideas, such as the renormalization group, which is fundamental to quantum field theory and statistical mechanics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The smallest fluid on earth

High energy heavy ion collisions create quark gluon plasmas that behave like almost perfect fluids. Very similar features to those that led to this insight have also been observed in experimental data from collisions of small systems, involving protons or other light nuclei. Here we describe recent developments aimed at understanding whether, and if so how, systems that produce relatively few particles (orders of magnitude less than in typical heavy ion collisions) and are only one to a few times the size of a proton, can behave like fluids. This involves a deeper understanding of fluid dynamics and its applicability, improvements of our understanding of the initial geometry of the collisions by considering fluctuations of the proton shape, as well as advancements in the calculation of initial state effects within an effective theory of quantum chromodynamics, which can affect the observables that are used to study fluid behavior. We further address open questions and discuss future directions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Vacuum energy density measured from cosmological data

Within the ΛCDM cosmological model, the absolute value of Einstein's cosmological constant Λ, sometimes expressed as the gravitating mass-energy density ρΛ of the physical vacuum, is a fundamental constant of nature, whose accurate measurement plays a central role in testing some proposed theories of quantum gravity. Several combinations of currently public cosmological data and an assumed flat ΛCDM cosmological model are used here to make a joint Bayesian inference on the combination of conventional parameters Ω Λ h 2 that corresponds to the absolute physical density ρΛ. In physical units, we obtain ρ Λ = (60.3 ± 1.3)× 10 -31 g/cm 3 , the most accurate constraint to date, with an absolute calibration of cosmological measurements based on CMB temperature. Significantly different values are obtained with calibrations that use a local distance scale, mainly connected to systematic differences in the value of the Hubble constant. Furthermore, it is suggested that future comprehensive cosmological parameter studies assuming the ΛCDM model include constraints on the vacuum density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The SAGEX review on scattering amplitudes Chapter 7: Positive geometry of scattering amplitudes

Abstract Scattering amplitudes are both a wonderful playground to discover novel ideas in quantum field theory and simultaneously of immense phenomenological importance to make precision predictions for e.g. particle collider observables and more recently also for gravitational wave signals. In this review chapter, we give an overview of some of the exciting recent progress on reformulating QFT in terms of mathematical, geometric quantities, such as polytopes, associahedra, Grassmanians, and the amplituhedron. In this novel approach, standard notions of locality and unitarity are derived concepts rather than fundamental ingredients in the construction which might give us a handle on a number of open questions in QFT that have evaded an answer for decades. We first give a basic summary of positive geometry before discussing the associahedron—one of the simplest physically relevant geometric examples—and its relation to tree-level scattering amplitudes in bi-adjoint ϕ 3 theory. Our second example is the amplituhedron construction for scattering amplitudes in planar maximally supersymmetric Yang–Mills theory.

Physics↗
DOE OSTI2023

Gaps labeling theorem for the bubble-diamond self-similar graphs

Abstract Motivated by the appearance of fractals in several areas of physics, especially in solid state physics and the physics of aperiodic order, and in other sciences, including the quantum information theory, we present a detailed spectral analysis for a new class of fractal-type diamond graphs, referred to as bubble-diamond graphs, and provide a gap-labeling theorem in the sense of Bellissard for the corresponding probabilistic graph Laplacians using the technique of spectral decimation. Labeling the gaps in the Cantor set by the normalized eigenvalue counting function, also known as the integrated density of states, we describe the gap labels as orbits of a second dynamical system that reflects the branching parameter of the bubble construction and the decimation structure. The spectrum of the natural Laplacian on limit graphs is shown generically to be pure point supported on a Cantor set, though one particular graph has a mixture of pure point and singularly continuous components.

Physics↗
DOE OSTI2025

Lattice study of correlators of chromoelectric fields for heavy quarkonium dynamics in the quark-gluon plasma

We perform a lattice calculation of the correlators of two chromoelectric fields in the adjoint representation connected by adjoint Wilson lines at nonzero temperature. These correlators arise in the study of quarkonium dynamics and of adjoint heavy quark diffusion in deconfined matter. We work in SU(3) gauge theory using either gradient flow or multilevel algorithms for noise reduction, and discuss the renormalization of the correlators on the lattice. We find that a Casimir factor rescaling relates the adjoint correlators corresponding to the diffusion of an adjoint heavy quark and the octet-octet quarkonium transitions to the chromoelectric correlator in the fundamental representation describing the diffusion of a heavy quark.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Renormalized quark masses using gradient flow

We propose a new and simple method for determining the renormalized quark masses from lattice simulations. Renormalized quark masses are an important input to many phenomenological applications, including searching and modeling physics beyond the Standard Model. The nonperturbative renormalization is performed using gradient flow combined with the short-flow-time expansion that is improved by renormalization group (RG) running to match to the $\overline{MS}$ scheme. Implementing the RG running perturbatively, we demonstrate this method works reliably at least up to the charm-quark mass and exhibits an easily attainable “windowing condition.” Using RBC/UKQCD’s (2+1)-flavor Shamir domain-wall fermion ensembles with Iwasaki gauge action, we find 𝑚 $\overline{MS}$ 𝑠⁡ (𝜇 = 2 GeV) = 89⁢(3) MeV and 𝑚 $\overline{MS}$ 𝑐 ⁡(𝜇 = 3 GeV) = 972⁢(16) MeV. These results predict the scale-independent ratio 𝑚 𝑐 /𝑚 𝑠 = 12.1⁢(4). Generalization to other observables is possible, providing an efficient approach to determine nonperturbatively renormalized fermionic observables like form factors or bag parameters from lattice simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Probing coherent electronic superpositions of singly and doubly excited states of krypton with extreme-ultraviolet four-wave-mixing spectroscopy

Radiative nonlinear four-wave mixing can monitor the evolution of electronic wave packets, providing access to lifetimes and quantifying the light-induced couplings between excited states. In this article, we report the observation of quantum beats in an autoionizing electronic wave packet in krypton, probed using this technique. Analysis of the signal reveals that these beats originate from the contribution of previously unassigned, doubly excited states interacting with singly excited ones. We introduce a minimal theoretical model, based on multichannel quantum-defect theory, which quantitatively reproduces both the wave-packet dynamics and the static spectrum. This work combines a versatile, noncommensurate XUV-IR-based experimental scheme with a tractable model, establishing a powerful approach for the metrology and control of complex, correlated electronic states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Violation of energy conditions and the gravitational radius of the proton

The energy-momentum tensor (EMT) of the proton encodes fundamental information about its mass, pressure, and shear distributions. Using recent lattice QCD data for the gravitational form factors, we show that the Breit-frame Wigner EMT may be of Hawking-Ellis type IV in the proton’s core. Such EMT violates all pointwise energy conditions and lacks a causal rest frame so that the usual mechanical picture fails at short distances. We define the —a new hadronic observable—marking the scale where the EMT becomes ordinary (type I) and the classical interpretation is restored. We also derive from the averaged null energy condition nonperturbative, model-independent quantum field theory constraints on gravitational form factors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Cosmological perturbations from a new approach to inflation

In a previous paper, we proposed a new approach to the beginning of inflation—a lingering universe [Melcher et al. Phys. Rev. D 110, 063517 (2024).]—that is a quasistatic phase prior to inflation. The Universe begins in a lingering state with a nearly vanishing Hubble parameter. This calls into question the absolute age of the Universe, as the Hubble time can be nearly infinite. It also provides promise for addressing the initial singularity of inflation and issues with quantum field theory in de Sitter spacetime. Such models arise in classical cosmologies with nonvanishing spatial curvature (inspired by PLANCK 2018 data) and independently by models that arise in string cosmology. Here, in this paper, we consider the importance of cosmological perturbations for the stability of the lingering phase and how this influences cosmological observations. Our goal is to establish observables in this new paradigm for the origin of inflation, which is in contrast to eternal inflation and cyclic cosmologies. We also address questions of stability and the transition to inflation.

cosmology↗
DOE OSTI2025

Gauge invariance and color charge fluctuations

The nature of confinement is connected with color charge. Unfortunately, the color charge densities in QCD, the Noether charge densities associated with the global color invariance, are not invariant under local color rotations. This implies that the expectation values of the net color charge in any region of any physical state in QCD—states that satisfy the color Gauss law—are automatically zero for all components of color. In this Letter, it is shown that the expectation value of the square of the net color charge in a region—a measure of the color charge fluctuations—is necessarily nonzero when evaluated in physical states and the result, while depending on the scheme and scale by which the theory is regulated, is gauge invariant. This holds despite the formal lack of gauge invariance of the operator. Moreover, there is a particular combination of the color charge fluctuations for the vacuum and for a system describable by a nontrivial density matrix that is independent that has a well-defined continuum limit.

color confinement↗
DOE OSTI2025

Spectral Constraints on Theories of Colored Particles and Gravity

In this Letter, we consider effective field theories for light fields transforming under the fundamental or adjoint representation of a continuous group. Assuming tree-level completions, we demonstrate that, in the presence of gravity, crossing symmetry combined with twice-subtracted sum rules leads to constraints on the irreducible representations that the ultraviolet degrees of freedom must populate. A spectrum is allowed only if its low energy projection contains the graviton pole. Beautifully, the graviton pole is the anchor of our argument, not an obstruction.

Effective field theory↗
DOE OSTI2026

Chiral anomalies and Wilson fermions

The Wilson formulation of fermions in lattice gauge theory provides a unified description of the chiral anomalies in the standard model. The discrete Dirac operator diagonalizes into a series of 2 × 2 blocks. In each block the possible eigenvalues either form a complex pair or separate into two real eigenvalues that have specific chirality. The collision of these pairs of eigenvalues occurs outside the perturbative region and provides a path between topological sectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Low-temperature breakdown of many-body perturbation theory for thermodynamics

It is shown analytically and numerically that the finite-temperature many-body perturbation theory in the grand canonical ensemble has zero radius of convergence at zero temperature when the energy ordering or degree of degeneracy for the ground state changes with the perturbation strength. When the degeneracy of the reference state is partially or fully lifted at the first-order Hirschfelder-Certain degenerate perturbation theory, the grand potential and internal energy diverge as T → 0. Contrary to earlier suggestions of renormalizability by the chemical potential μ, this nonconvergence, first suspected by W. Kohn and J. M. Luttinger, is caused by the nonanalytic nature of the Boltzmann factor e –E/k e T at T = 0, also plaguing the canonical ensemble, which does not involve chemical potential. The finding reveals a fundamental flaw in perturbation theory, which is deeply rooted in the mathematical limitation of power-series expansions and is unlikely to be removed within its framework.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Origin and limit of the recovery of damaged information by time reversal

Recently it was found that scrambled information can be partially recovered by a time-reversed evolution, even after being damaged by an intruder. Here we reconsider the origin of the information recovery, and argue that the presence of classical chaos does not preclude it and only leads to a quantitative reduction of the recovery ratio. We also show how decoherence (i.e., entanglement with the intruder) limits the recovery, by proving an upper bound on the recovery ratio in terms of the entangling power of the intruder's action.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗