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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of Core Electrons in Defining the Total Energy, Correlation Energy, and Binding Energy of Graphene, Graphite, and Diamond: a First-Principles Study

Effects of core electrons on total energy, correlation energy, and binding energy of graphene, graphite, and diamond have been investigated along with density functional theory (DFT) calculations at the PBE level of theory using all electron and frozen-core calculations. For these calculations, correlation-consistent basis sets cc-pVXZ and cc-pCVXZ have been used where X is the cardinal number that represents the maximum angular momentum number in the basis set. By taking the difference between all electron and frozen-core calculations, core-electron binding energy contribution for each basis set has been obtained. It has been shown that to reduce the effects of core electrons, large basis sets should be used.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Probing the Short-Distance Structure of the Quark-Gluon Plasma with Energy Correlators

Energy-energy correlators (EECs) are promising observables to study the dynamics of jet evolution in the quark-gluon plasma (QGP) through its imprint on angular scales in the energy flux of final-state particles. We carry out the first complete calculation of EECs using realistic simulations of high-energy heavy-ion collisions and dissect the different dynamics underlying the final distribution through analyses of jet propagation in a uniform medium. The EECs of γ -jets in heavy-ion collisions are found to be enhanced by the medium response from elastic scatterings instead of induced gluon radiation at large angles. In the meantime, EECs are suppressed at small angles due to energy loss and transverse momentum broadening of jet shower partons. These modifications are further shown to be sensitive to the angular scale of the in-medium interaction, as characterized by the Debye screening mass. Experimental verification and measurement of such modifications will shed light on this scale and the short-distance structure of the QGP in heavy-ion collisions. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

On The Origin Of High Energy Correlations in Gamma-ray Bursts

I investigate the origin of the observed correlation between a gamma-ray burst's {nu}F{sub {nu}} spectral peak E{sub pk} and its isotropic equivalent energy E{sub iso} through the use of a population synthesis code to model the prompt gamma-ray emission from GRBs. By using prescriptions for the distribution of prompt spectral parameters as well as the population's luminosity function and co-moving rate density, I generate a simulated population of GRBs and examine how bursts of varying spectral properties and redshift would appear to a gamma-ray detector here on Earth. I find that a strong observed correlation can be produced between the source frame Epk and Eiso for the detected population despite the existence of only a weak and broad correlation in the original simulated population. The energy dependance of a gamma-ray detector's flux-limited detection threshold acts to produce a correlation between the source frame E{sub pk} and E{sub iso} for low luminosity GRBs, producing the left boundary of the observed correlation. Conversely, very luminous GRBs are found at higher redshifts than their low luminosity counterparts due to the standard Malquest bias, causing bursts in the low E{sub pk}, high E{sub iso} regime to go undetected because their E{sub pk} values would be redshifted to energies at which most gamma-ray detectors become less sensitive. I argue that it is this previously unexamined effect which produces the right boundary of the observed correlation. Therefore, the origin of the observed correlation is a complex combination of the instrument's detection threshold, the intrinsic cutoff in the GRB luminosity function, and the broad range of redshifts over which GRBs are detected. Although the GRB model presented here is a very simplified representation of the complex nature of GRBs, these simulations serve to demonstrate how selection effects caused by a combination of instrumental sensitivity and the cosmological nature of an astrophysical population can act to produce an artificially strong correlation between observed properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantum computing for energy correlators

In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian lattice approach, providing access to the intriguing nonperturbative dynamics of these observables. Furthermore, motivated by rapid advances in quantum computing hardware and algorithms, we propose a quantum algorithm for calculating energy correlators in quantum field theories. This algorithm includes ground state preparation, the application of source, sink, energy flux and real-time evolution operators, and the Hadamard test. We validate our approach by applying it to the SU(2) pure gauge theory in 2 + 1 dimensions on 3 × 3 and 5 × 5 honeycomb lattices with 𝑗 max = $\frac{1}{2}$ at various couplings, utilizing both classical methods and the quantum algorithm, the latter tested using the IBM emulator for specific configurations. The results are consistent with the expected behavior of the strong coupling regime and motivate a more comprehensive study to probe the confinement dynamics across the weak and strong coupling regimes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The three-point energy correlator in the coplanar limit

Energy correlators are a type of observables that measure how energy is distributed across multiple detectors as a function of the angles between pairs of detectors. In this paper, we study the three-point energy correlator (EEEC) at lepton colliders in the three-particle near-to-plane (coplanar) limit. The leading-power contribution in this limit is governed by the three-jet (trijet) configuration. We introduce a new approach by projecting the EEEC onto the volume of the parallelepiped formed by the unit vectors aligned with three detected final-state particles. Analogous to the back-to-back limit of the two-point energy correlator probing the dijet configuration, the small-volume limit of the EEEC probes the trijet configuration. We derive a transverse momentum dependent (TMD) based factorization theorem that captures the soft and collinear logarithms in the coplanar limit, which enables us to achieve the next-to-next-to-next-to-leading logarithm (N 3 LL) resummation. To our knowledge, this is the first N 3 LL result for a trijet event shape. Additionally, we demonstrate that a similar factorization theorem can be applied to the fully differential EEEC in the three-particle coplanar limit, which provides a clean environment for studying different coplanar trijet shapes.

Effective Field Theories of QCD↗
DOE OSTI2023

Renormalons in the energy-energy correlator

The energy-energy correlator (EEC) is an observable of wide interest for collider physics and Standard Model measurements, due to both its simple theoretical description in terms of the energy-momentum tensor and its novel features for experimental studies. Significant progress has been made in both applications and higher-order perturbative predictions for the EEC. Here, we analyze the nature of the asymptotic perturbative series for the EEC by determining its analytic form in Borel space under the bubble-sum approximation. This result provides information on the leading and subleading nonperturbative power corrections through renormalon poles. We improve the perturbative convergence of the $\overline{MS}$ series for the EEC by removing its leading renormalon using an MSR scheme, which is independent of the bubble-sum approximation. Using the leading MSR scheme power correction determined by fits to thrust, we find good agreement with EEC OPAL data already at O(α$^{2}_{s}$).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Universality in the Near-Side Energy-Energy Correlator

We investigate the energy-energy correlator (EEC) of hadrons produced on the same side in e + e − annihilation or in leading jets in p p collisions. We observe a remarkable universality of the correlator. Using a nonperturbative transverse momentum dependent (TMD) fragmentation function to model the transition from the “free-hadron” region to the perturbative collinear region, we are able to describe the near-side shapes and peaks over a wide range of energy for both the e + e − annihilation and the p p jet substructure measurements in terms of just two parameters. We present further predictions for the ratio of the projected three-point energy correlator to the EEC. The excellent agreement between our calculations and the experimental data may provide new insights into the role of nonperturbative physics for EECs, and suggests the possibility of exploring nonperturbative TMDs using theoretical tools developed for the energy correlators. Published by the American Physical Society 2025

Liu, Xiaohui (ORCID:0000000277011205)↗
DOE OSTI2025

Minimizing Selection Bias in Inclusive Jets in Heavy-Ion Collisions with Energy Correlators

The first-ever measurement of energy correlators within inclusive jets produced in heavy-ion collisions, revealed by the CMS Collaboration, shows a clear enhancement at large angles relative to the proton-proton (p-p) baseline. However, interpreting this enhancement is complicated due to selection bias from energy loss, which also distorts the energy correlator heavy-ion to p-p ratio in the hadronization region, hindering our understanding of parton/hadron dynamics in a colored medium. In this Letter, we introduce a new ratio of energy correlator observables that removes the leading effects of selection bias from the two-point energy correlator spectrum (E2C). PYTHIA and HERWIG simulations show that the impact of selection bias in the E2C is reduced by an order of magnitude, while sensitivity to any other medium modifications is retained. This quantity can be obtained directly from the experimental measurements presented by CMS, as illustrated in an accompanying note [C. Andres and J. Holguin, arXiv:2409.07526].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Observation of nuclear modification of energy-energy correlators inside jets in heavy ion collisions

Energy-energy correlators are constructed by averaging the number of charged particle pairs within jets, weighted by the product of their transverse momenta, as a function of the angular separation of the particles within a pair. They are sensitive to a multitude of perturbative and nonperturbative quantum chromodynamics phenomena in high-energy particle collisions. Using lead-lead data recorded with the CMS detector, energy-energy correlators inside high transverse momentum jets are measured in heavy ion collisions for the first time. The data are obtained at a nucleon-nucleon center-of-mass energy of 5.02 TeV and correspond to an integrated luminosity of 1.70 nb −1 . A similar analysis is done for proton-proton collisions at the same center-of-mass energy to establish a reference. The ratio of lead-lead to proton-proton energy-energy correlators reveals significant jet substructure modifications in the quark-gluon plasma. The results are compared to different models that incorporate either color coherence or medium response effects, where the two effects predict similar substructure modifications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Exploiting ν-dependence of projected energy correlators in HICs

We extend the recently derived factorization formula for energy-energy correlators to study the analytic structure of general ν-point projected energy correlators in heavy ion collisions. The ν-point projected energy correlators (or, ν-correlators) are an analytically continued family of the integer N-point projected energy correlators, which probe correlations between N final-state particles. By tracking the largest separation (χ) between the N particles, in vacuum, their structure is closely related to the DGLAP splitting functions and exhibits a classical scaling behavior ∼ 1/χ which is modified by resummation through the anomalous dimensions. We show that, in a thermal medium, the ν-correlators display non-trivial angular scaling already at the leading order in perturbation theory. We find that for non-integer values, particularly ν < 1, medium-induced jet function is enhanced compared to ν > 1. This is particularly manifested in the ratios of ν-correlators with respect to the two-point energy correlator, which encodes intrinsic angular information for ν < 1 when compared to large ν values. Moreover, for small-ν values, the ν-correlators appear to saturate at ν = 0.01 . We further confirm our leading-order numerical computations against simulated events from JEWEL for the parton-level production cross-section. Finally, we qualitatively discuss the effect of BFKL resummation for various values of ν.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Long-range correlation energy calculated from coupled atomic response functions

An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient approaches for the calculation of the correlation energy (and hence the dispersion energy as well) is essential and such methods can be coupled with many density-functional approximations, local methods for the electron correlation energy, and even interatomic force fields. In this work, we build upon the previously developed many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the correlation energy. We separate the correlation energy into short-range contributions that are modeled by semi-local functionals and long-range contributions that are calculated by mapping the complex all-electron problem onto a set of atomic response functions coupled in the dipole approximation. We propose an effective range-separation of the coupling between the atomic response functions that extends the already broad applicability of the MBD method to non-metallic materials with highly anisotropic responses, such as layered nanostructures. Application to a variety of high-quality benchmark datasets illustrates the accuracy and applicability of the improved MBD approach, which offers the prospect of first-principles modeling of large structurally complex systems with an accurate description of the long-range correlation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Hybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components

In this work, a novel hybrid correlation energy (HyCE) approach is proposed that determines the total correlation energy via distinct computation of its internal and external components. This approach evolved from two related studies. First, rigorous assessment of the accuracies and size extensivities of a number of electron correlation methods, that include perturbation theory (PT2), coupled-cluster (CC), configuration interaction (CI), and coupled electron pair approximation (CEPA), shows that the CEPA(0) variant of the latter and triples-corrected CC methods consistently perform very similarly. These findings were obtained by comparison to near full CI results for four small molecules and by charting recovered correlation energies for six steadily growing chain systems. Second, by generating valence virtual orbitals (VVOs) and utilizing the CEPA(0) method, we were able to partition total correlation energies into internal (or nondynamic) and external (or dynamic) parts for the aforementioned six chain systems and a benchmark test bed of 36 molecules. When using triple-ζ basis sets it was found that per orbital internal correlation energies were appreciably larger than per orbital external energies and that the former showed far more chemical variation than the latter. Additionally, accumulations of external correlation energies were seen to proceed smoothly, and somewhat linearly, as the virtual space is gradually increased. Combination of these two studies led to development of the HyCE approach, whereby the internal and external correlation energies are determined separately by CEPA(0)/VVO and PT2/external calculations, respectively. When applied to the six chain systems and the 36-molecule benchmark test set it was found that HyCE energies followed closely those of triples-corrected CC and CEPA(0) while easily outperforming MP2 and CCSD. Lastly, the success of the HyCE approach is more notable when considering that its cost is only slightly more than MP2 and significantly cheaper than the CC approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ultrafast Correlation Energy Estimator

A virtually no-cost method is proposed that can compute the correlation energies of general, covalently bonded, organic, and inorganic molecules (including conjugated π-electron systems) with a well-defined dominant Lewis structure at the accuracy of 99.5% of the near-exact values determined by the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] in the complete-basis-set (CBS) limit. This Correlation Energy Per Bond (CEPB) method assigns a partial correlation energy to each bond type (characterized by the identities of the two atoms forming the bond and its integer bond order) and to a lone pair, regardless of the bond length, bond angle, sp-hybridization, π-electron conjugation, ionicity, noncovalent interactions, etc. At its current stage, the method is mainly suitable for near-equilibrium geometries. The correlation energies per bond are determined by a fit to the CCSD(T)/CBS benchmarks. It can neither improve the equilibrium structures nor discern conformers or positional isomers, yet its accuracy for reaction energies rivals that of the second-order Møller–Plesset perturbation theory, which is far more expensive. Its promising performance underscores the possibility that surprisingly compact, chemically intuitive molecular fragments exist into which correlation energies can be partitioned, leading to various ultrafast correlation-energy estimators tailored to different purposes.

Binding energy↗
DOE OSTI2024

Probing transverse momentum dependent structures with azimuthal dependence of energy correlators

We study the azimuthal angle dependence of the energy-energy correlators $\langle \mathcal{E}\left({\widehat{n}}_{1}\right)\mathcal{E}\left({\widehat{n}}_{2}\right)\rangle $ in the back-to-back region for e + e - annihilation and deep inelastic scattering (DIS) processes with general polarization of the proton beam. We demonstrate that the polarization information of the beam and the underlying partons from the hard scattering is propagated into the azimuthal angle dependence of the energy-energy correlators. In the process, we define the Collins-type EEC jet functions and introduce a new EEC observable using the lab-frame angles in the DIS process. Furthermore, we extend our formalism to explore the two-point energy correlation between hadrons with different quantum numbers ${\mathbb{S}}_{i}$ in the back-to-back limit $\langle {\mathcal{E}}_{{\mathbb{S}}_{1}}\left({\widehat{n}}_{1}\right){\mathcal{E}}_{{\mathbb{S}}_{2}}\left({\widehat{n}}_{2}\right)\rangle $. We find that in the Operator Product Expansion (OPE) region the nonperturbative information is entirely encapsulated by a single number. Using our formalism, we present several phenomenological studies that showcase how energy correlators can be used to probe transverse momentum dependent structures.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Convergence behavior of the random phase approximation renormalized correlation energy

Based on the random phase approximation (RPA), RPA renormalization is a robust many-body perturbation theory that works for molecules and materials because it does not diverge as the Kohn-Sham gap approaches zero. Additionally, RPA renormalization enables the simultaneous calculation of RPA and beyond-RPA correlation energies since the total correlation energy is the sum of a series of independent contributions. The first-order approximation (RPAr1) yields the dominant beyond-RPA contribution to the correlation energy for a given exchange-correlation kernel, but systematically underestimates the total beyond-RPA correction. For both the homogeneous electron gas model and real systems, we demonstrate numerically that RPA renormalization beyond first order converges monotonically to the infinite-order beyond-RPA correlation energy for several model exchange-correlation kernels and that the rate of convergence is principally determined by the choice of the kernel and spin polarization of the ground state. The monotonic convergence is rationalized from an analysis of the RPA renormalized correlation energy corrections, assuming the exchange-correlation kernel and response functions satisfy some reasonable conditions. In this work, for spin-unpolarized atoms, molecules, and bulk solids, we find that RPA renormalization is typically converged to 1 meV error or less by fourth order regardless of the band gap or dimensionality. Most spin-polarized systems converge at a slightly slower rate, with errors on the order of 10 meV at fourth order and typically requiring up to sixth order to reach 1 meV error or less. Slowest to converge, however, open-shell atoms present the most challenging case and require many higher orders to converge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Nonperturbative Effects in Energy Correlators: From Characterizing Confinement Transition to Improving α s Extraction

Energy correlators provide a powerful observable to study fragmentation dynamics in QCD. We demonstrate that the leading nonperturbative corrections for projected N -point energy correlators are described by the same universal parameter for any N , which has already been determined from other event shape fits. Including renormalon-free nonperturbative corrections substantially improves theoretical predictions of energy correlators, notably the transition into the confining region at small angles. Nonperturbative corrections are shown to have a significant impact on α s extractions. Published by the American Physical Society 2024

Lee, Kyle (ORCID:0000000218272958)↗