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Results for “General Accelerator Theory”

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

New SC Algorithm for MAD-X

MAD-X allows to simulate space-charge effects by approximating the macroparticle ensemble with a Gaussian distribution and using analytic formulas for calculation of the space-charge kick at locations which should be chosen in advance e.g. with V. Kapin’s external code. The new MAD-X version features two innovations: a symplectic three-dimensional space-charge kick and Gaussian fit of particle distribution which – in principle – does not require a linearly stable closed optics to exist thus permitting simulations studies of the parametric resonance stopband crossing. It also allows for non stationary distribution so that envelope resonances can be simulated.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Constraining GREA, an alternative theory accounting for the present cosmic acceleration

The origin of the Universe's late-time accelerated expansion remains unknown. The General Relativistic Entropic Acceleration (GREA) theory offers a compelling alternative to $Λ$CDM, attributing cosmic acceleration to entropy growth associated with cosmic and black hole horizons, without invoking a cosmological constant. We test GREA against the latest DESI DR2 Baryon Acoustic Oscillations (BAO), multiple Type Ia supernova compilations (Union3, Pantheon$\texttt{+}$, DES-SN5YR), and cosmic microwave background (CMB) distance measurements. While GREA is not nested within $Λ$CDM, it achieves a comparable goodness-of-fit, highlighting its potential as a theoretically motivated framework that circumvents some of the fine-tuning issues of the standard $Λ$CDM cosmology. We find that the best-fit model features a transient phantom crossing at $z \lesssim 2$, with $w_a\equiv \mathrm{d} w(a=1)/\mathrm{d}a \simeq-0.3$, in good agreement with observations. However, its present-day value $w_0\equiv w(z=0)$ is tightly constrained to be $w_0\simeq-1$. Upcoming low-redshift (i.e. $z < 1$) cosmological probes, from both background and perturbations, will offer promising avenues for further exploring the viability of the GREA theory.

Calderon, R. [Prague, Inst. Phys.] (ORCID:00000002↗
DOE OSTI2018

Dark Energy in Light of Multi-Messenger Gravitational-Wave Astronomy

Gravitational waves (GWs) provide a new tool to probe the nature of dark energy (DE) and the fundamental properties of gravity. We review the different ways in which GWs can be used to test gravity and models for late-time cosmic acceleration. Lagrangian-based gravitational theories beyond general relativity (GR) are classified into those breaking fundamental assumptions, containing additional fields and massive graviton(s). In addition to Lagrangian based theories we present the effective theory of DE and the $\mu$-$\Sigma$ parametrization as general descriptions of cosmological gravity. Multi-messenger GW detections can be used to measure the cosmological expansion (standard sirens), providing an independent test of the DE equation of state and measuring the Hubble parameter. Several key tests of gravity involve the cosmological propagation of GWs, including anomalous GW speed, massive graviton excitations, Lorentz violating dispersion relation, modified GW luminosity distance and additional polarizations, which may also induce GW oscillations. We summarize present constraints and their impact on DE models, including those arising from the binary neutron star merger GW170817. Upgrades of LIGO-Virgo detectors to design sensitivity and the next generation facilities such as LISA or Einstein Telescope will significantly improve these constraints in the next two decades.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

ERL Timing and optimized CBETA models

This project develops a method of finding instrument settings that minimize the power load on accelerating radio-frequency (RF) cavities in an energy recovery linac (ERL). A general symmetry theory, which has been developed in detail and was previously tested in simple ERL models, will be used to optimize more detailed models of the Cor nell Brookhaven ERL Test Accelerator (CBETA). CBETA specifications are detailed in Fig. 1. Due to the high overlap with previous work, this report briefly summarizes the relevant outcomes of older ERL symmetry models; however, the reader is encouraged to consult for a more comprehensive coverage of these topics. This report will focus primarily on extensions of symmetry modeling toward more complex systems, including multi particle beams or CBETA-specific cavity tracking.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Fundamentals of Spark-Plasma Sintering (Final Report)

This project was focused on the development of the general theory of spark-plasma sintering (SPS) taking into account the role of both thermal and non-thermal factors in the acceleration of SPS mass transport. SPS is a particular kind of field-assisted sintering, which provides potentially revolutionary capabilities to the processing of materials into configurations previously unattainable. This approach significantly improves the processing time- and quality-wise. It carries the potential of maintaining the nano and sub-micron structure in nano-powder-based materials after consolidation. SPS gains particular prominence in connection with its exceptional potential of rapid and ultra-rapid processing of very hard-to-deform materials, which would typically require lengthy consolidation times at significantly elevated temperatures under conditions of conventional powder pressing or sintering. The achievement of the ultimate goal of the formulation of the general theory of spark plasma sintering required the identification of the contributions of all the thermal and non-thermal factors in the enhancement of mass transport under SPS processing conditions. As our research indicated, this enhancement is mostly reduced to the creation of the conditions of controlled non-equilibrium, which is especially important in ultra-rapid field-assisted sintering techniques. Thus, the main project objective was the analysis of the SPS physical basis at multiple scales specifically exploring the role of electric current in the acceleration of mass transport and with an emphasis on the conditions of controlled non-equilibrium.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Einstein–Cartan cosmologies

Cosmologies based on General Relativity encompassing an anti-symmetric connection (torsion) can display nice desirable features as the absence of the initial singularity and the possibility of inflation in the early stage of the universe. After briefly reviewing the standard approach to the cosmology with torsion, we generalize it to demonstrate that several theories of torsion gravity are possible using different choices of the diffeomorphic invariants in the Lagrangians. As a result, distinct cosmologies emerge. In all of them it is possible that the universe avoids the initial singularity and passes through an initial accelerated expansion. Differences between these theories are highlighted.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Semi-empirical quantum optics for mid-infrared molecular nanophotonics

Nanoscale infrared (IR) resonators with sub-diffraction limited mode volumes and open geometries have emerged as new platforms for implementing cavity quantum electrodynamics at room temperature. The use of IR nanoantennas and tip nanoprobes to study strong light–matter coupling of molecular vibrations with the vacuum field can be exploited for IR quantum control with nanometer spatial and femtosecond temporal resolution. In order to advance the development of molecule-based quantum nanophotonics in the mid-IR, we propose a generally applicable semi-empirical methodology based on quantum optics to describe light–matter interaction in systems driven by mid-IR femtosecond laser pulses. The theory is shown to reproduce recent experiments on the acceleration of the vibrational relaxation rate in infrared nanostructures. It also provides physical insights on the implementation of coherent phase rotations of the near-field using broadband nanotips. We then apply the quantum framework to develop general tip-design rules for the experimental manipulation of vibrational strong coupling and Fano interference effects in open infrared resonators. We finally propose the possibility of transferring the natural anharmonicity of molecular vibrational levels to the resonator near-field in the weak coupling regime to implement intensity-dependent phase shifts of the coupled system response with strong pulses and develop a vibrational chirping model to understand the effect. The semi-empirical quantum theory is equivalent to first-principles techniques based on Maxwell’s equations, but its lower computational cost suggests its use as a rapid design tool for the development of strongly coupled infrared nanophotonic hardware for applications ranging from quantum control of materials to quantum information processing.

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

Single crystal metal photocathodes: Benchmarking performance against Ab initio theory

The results generated by this short-term research project have contributed significantly to our overall understanding and practical implementation of metal photocathodes. First, the research work has verified the direct connection between the energy-momentum dispersion of the emitting bulk band states and the mean transverse energy and quantum efficiency of the electrons emitted from solid-state photocathodes. Second, and more importantly, the work has shown that the density of the recipient vacuum states must be included in any description of the emission properties of photocathodes. Third, amongst the primary crystal faces of Cu, only Cu(100) is found to be a good single-crystal photocathode material in the 260-270nm wavelength range, which includes the fourth harmonic of Nd:YAG lasers. Finally, measurements on Mg(0001) indicate that UV transparent oxide surface layers can affect the mean transverse energy of photo-emitted electrons.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Ultrafast Wavefront Shaping via Space-Time Refraction

A myriad of metasurfaces have been demonstrated that manipulate light by spatially structuring thin optical layers. Manipulation of the optical properties of such layers in both space and time can unlock new physical phenomena and enable new optical devices. Examples include photon acceleration and frequency conversion, which modifies Snell’s relation to a more general, nonreciprocal form. Here, we combine theory and experiment to realize wavefront shaping and frequency conversion on subpicosecond time-scales by inducing space-time refractive index gradients in epsilon-near-zero (ENZ) films with femtosecond light pulses. Furthermore, we experimentally tune wavefront steering by controlling the incident angle of the beams and the pump–probe delay without the need for nanostructure fabrication. As a demonstration of this approach, we leverage the ultrafast, high-bandwidth optical response of transparent oxides in their ENZ wavelength range to create large refractive index gradients and new types of nonreciprocal, ultrafast two-dimensional (2D) optics, including an ultrathin transient lens.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights

Operando-computational frameworks that integrate descriptors for catalyst stability within catalyst screening paradigms enable predictions of rates and selectivity on chemically faithful representations of nanoparticles under reaction conditions. These catalyst stability descriptors can be efficiently predicted by density functional theory (DFT)-based models. The alloy stability model, for example, predicts the stability of metal atoms in nanoparticles with site-by-site resolution. In this work, we use physical insights to present accelerated approaches of parameterizing this recently introduced alloy-stability model. These accelerated approaches meld quadratic functions for the energy of metal atoms in terms of the coordination number with linear correlations between model parameters and the cohesive energies of bulk metals. By interpolating across both the coordination number and chemical space, these accelerated approaches shrink the training set size for 12 fcc p- and d-block metals from 204 to as few as 24 DFT calculated total energies without sacrificing the accuracy of our model. We validate the accelerated approaches by predicting adsorption energies of metal atoms on extended surfaces and 147 atom cuboctahedral nanoparticles with mean absolute errors of 0.10 eV and 0.24 eV, respectively. This efficiency boost will enable a rapid and exhaustive exploration of the vast material space of transition metal alloys for catalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fast Approximate Methods for Modified Gravity Cosmological Simulations

The accelerated expansion of the Universe poses a major theoretical puzzle. Although the assumption of a non-zero cosmological constant provides a minimal extension of general relativity that is consistent with observational data, many theories of modified gravity have been suggested as possible alternatives. Predictions of structure formation for these models in the fully nonlinear regime are very expensive and it is difficult, if not impossible, to explore such a huge space of models and parameters using high-resolution N-body simulations. Even in the mildly nonlinear regime, perturbative methods can become extremely complex. We explore whether simplified dynamical approximations, applicable for a certain set of cosmological probes, can be used to investigate models of modified gravity with acceptable accuracy in the latter instance. For the case of chameleon gravity, we find that these methods can indeed be used to explore the region around the baryon acoustic oscillation scale, k ~ 0:1 hMpc-1 but not much further.

cosmology↗
DOE OSTI2019

The science of "Spider-man: Into the Spider-Verse"

Science fiction sometimes borrows from science fact. In the movie “Spider-Man: Into the Spider-Verse,” the writers blended multiverses and alternate realities with the real world Large Hadron Collider and the Compact Muon Solenoid. In this video, Fermilab’s Dr. Don Lincoln gives you the low-down on what is real and what is made up.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Testing dark matter and modifications to gravity using local Milky Way observables

Galactic rotation curves are often considered the first robust evidence for the existence of dark matter. Yet, even in the presence of a dark matter halo, other galactic-scale observations, such as the Baryonic Tully-Fisher Relation and the Radial Acceleration Relation, remain challenging to explain. This has motivated long-distance, infrared modifications to gravity as an alternative to the dark matter hypothesis as well as various DM theories with similar phenomenology. In general, the standard lore has been that any model that reduces to the phenomenology of MOdified Newtonian Dynamics (MOND) on galactic scales explains essentially all galaxy-scale observables. We present a framework to test precisely this statement using local Milky Way observables, including the vertical acceleration field, the rotation curve, the baryonic surface density, and the stellar disk profile. We focus on models that predict scalar amplifications of gravity, i.e., models that increase the magnitude but do not change the direction of the gravitational acceleration. We find that models of this type are disfavored relative to a simple dark matter halo model because the Milky Way data necessitates a substantial amplification of the radial acceleration with little amplification of the vertical acceleration. We conclude that models which result in a MOND-like force struggle to simultaneously explain both the rotational velocity and vertical motion of nearby stars in the Milky Way.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

GPU acceleration of hybrid functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn–Sham density functional theory. In particular, we develop a batch variant of the recently formulated Kronecker product-based linear solver for the simultaneous solution of multiple linear systems. We then develop a modular, math kernel based implementation for hybrid functionals on NVIDIA architectures, where computationally intensive operations are offloaded to the GPUs, while the remaining workload is handled by the central processing units (CPUs). Considering bulk and slab examples, we demonstrate that GPUs enable up to 8× speedup in node-hours and 80× in core-hours compared to CPU-only execution, reducing the time to solution on V100 GPUs to around 300 s for a metallic system with over 6000 electrons, and significantly reducing the computational resources required for a given wall time.

Kohn-Sham density functional theory↗
DOE OSTI2021

Quantum dynamics of a nucleon in the Fermi accelerator

Highlights: • In nuclear physics, the Fermi accelerator is a coherent open quantum system. • There is not a true equilibrium for a nucleon‘s mean-energy in the Fermi accelerator. • Occupation of higher energy eigen-states remains even after the mean-energy plateaus. • This work paves the way for work on quantum tunnelling in the Fermi accelerator. The quantum dynamics of a particle in a one-dimensional box with an oscillating wall (the Fermi accelerator) is investigated. The model is applied to the motion of a single nucleon in the mean-field potential of a heavy atomic nucleus whose surface vibrates. By directly solving the time-dependent Schrödinger equation, both the state of the particle and its mean-energy are studied. The effects of the frequency of the wall oscillation on the nucleon’s energy are addressed. Its energy oscillates in phase with the moving wall for all frequencies, showing no chaotic behaviour. There is a large initial peak of the nucleon’s energy as the particle adjusts to the sudden change in the size of the box and a varying relaxation time as it plateaus towards lower energy and a partial equilibrium. Small oscillations in energy continue, since there cannot be a true equilibrium while the wall is moving. The quantum coherence between the different parts of the nucleon’s wave-function in real space is very much preserved. This research lays the foundation for future investigations into quantum tunnelling in the Fermi accelerator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Recent Developments in the General Atomic and Molecular Electronic Structure System

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods like the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite like GAMESS is maintained and developed is considered. Future developments are briefly summarized.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Accelerated impurity solver for DMFT and its diagrammatic extensions

Here, we present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗