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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 OSTI2017

On the v-representability of ensemble densities of electron systems

Analogously to the case at zero temperature, where the density of the ground state of an interacting many-particle system determines uniquely (within an arbitrary additive constant) the external potential acting on the system, the thermal average of the density over an ensemble defined by the Boltzmann distribution at the minimum of the thermodynamic potential, or the free energy, determines the external potential uniquely (and not just modulo a constant) acting on a system described by this thermodynamic potential or free energy. The study describes a formal procedure that generates the domain of a constrained search over general ensembles (at zero or elevated temperatures) that lead to a given density, including as a special case a density thermally averaged at a given temperature, and in the case of a v-representable density determines the external potential leading to the ensemble density. As an immediate consequence of the general formalism, the concept of v-representability is extended beyond the hitherto discussed case of ground state densities to encompass excited states as well. Specific application to thermally averaged densities solves the v-representability problem in connection with the Mermin functional in a manner analogous to that in which this problem was recently settled with respect to the Hohenberg and Kohn functional. Finally, the main formalism is illustrated with numerical results for ensembles of one-dimensional, non-interacting systems of particles under a harmonic potential.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Reformulation of Density Functional Theory for N-Representable Densities and the Resolution of the v-Representability Problem

Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide a complete solution of the v-representability problem by establishing a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of the density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Pre-equilibrium dynamics and heavy-ion observables

To bracket the importance of the pre-equilibrium stage on relativistic heavy-ion collision observables, we compare simulations where it is modeled by either free-streaming partons or fluid dynamics. These cases implement the assumptions of extremely weak vs. extremely strong coupling in the initial collision stage. Accounting for flow generated in the pre-equilibrium stage, we study the sensitivity of radial, elliptic and triangular flow on the switching time when the hydrodynamic description becomes valid. Using the hybrid code iEBE-VISHNU [1] we perform a multi-parameter search, constrained by particle ratios, integrated elliptic and triangular charged hadron flow, the mean transverse momenta of pions, kaons and protons, and the second moment of the proton transverse momentum spectrum, to identify optimized values for the switching time \tau_s from pre-equilibrium to hydrodynamics, the specific shear viscosity eta/s, the normalization factor of the temperature-dependent specific bulk viscosity (zeta/s)(T), and the switching temperature T_sw from viscous hydrodynamics to the hadron cascade UrQMD. With the optimized parameters, we predict and compare with experiment the p_T -distributions of pi, K, p, Lambda, Xi and Omega yields and their elliptic flow coefficients, focusing specifically on the mass-ordering of the elliptic flow for protons and Lambda hyperons which is incorrectly described by VISHNU without pre-equilibrium flow.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number

Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level densities is equal to the convex sum of the kinetic energies of the individual degenerate densities. (The same type of relationship holds also for the electron-electron repulsion energy.) This extends a known property of the Levy-Valone Ensemble Constrained-Search and the Lieb Legendre-Transform refomulations of the Hohenberg-Kohn functional to the individual components of the functional. Moreover, we observe that the kinetic and electron-repulsion results also apply to densities with fractional electron number (even if there are no degeneracies), and we close with an analogous point-wise property involving the external potential. Examples where different degenerate states have different kinetic energy and electron-nuclear attraction energy are given; consequently, individual components of the ground state electronic energy can change abruptly when the molecular geometry changes. These discontinuities are predicted to be ubiquitous at conical intersections, complicating the development of universally applicable density-functional approximations.

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

Hohenberg-Kohn theorems in electrostatic and uniform magnetostatic fields

The Hohenberg-Kohn (HK) theorems of bijectivity between the external scalar potential and the gauge invariant nondegenerate ground state density, and the consequent Euler variational principle for the density, are proved for arbitrary electrostatic field and the constraint of fixed electron number. The HK theorems are generalized for spinless electrons to the added presence of an external uniform magnetostatic field by introducing the new constraint of fixed canonical orbital angular momentum. Thereby, a bijective relationship between the external scalar and vector potentials, and the gauge invariant nondegenerate ground state density and physical current density, is proved. A corresponding Euler variational principle in terms of these densities is also developed. These theorems are further generalized to electrons with spin by imposing the added constraint of fixed canonical orbital and spin angular momenta. The proofs differ from the original HK proof and explicitly account for the many-to-one relationship between the potentials and the nondegenerate ground state wave function. A Percus-Levy-Lieb constrained-search proof expanding the domain of validity to N-representable functions, and to degenerate states, again for fixed electron number and angular momentum, is also provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

On extending Kohn-Sham density functionals to systems with fractional number of electrons

Here, we analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting $\mathcal{v}$-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N -representable densities, (II) ensemble non-interacting N -representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

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

Plug & play directed evolution of proteins with gradient-based discrete MCMC

Abstract A long-standing goal of machine-learning-based protein engineering is to accelerate the discovery of novel mutations that improve the function of a known protein. We introduce a sampling framework for evolving proteins in silico that supports mixing and matching a variety of unsupervised models, such as protein language models, and supervised models that predict protein function from sequence. By composing these models, we aim to improve our ability to evaluate unseen mutations and constrain search to regions of sequence space likely to contain functional proteins. Our framework achieves this without any model fine-tuning or re-training by constructing a product of experts distribution directly in discrete protein space. Instead of resorting to brute force search or random sampling, which is typical of classic directed evolution, we introduce a fast Markov chain Monte Carlo sampler that uses gradients to propose promising mutations. We conduct in silico directed evolution experiments on wide fitness landscapes and across a range of different pre-trained unsupervised models, including a 650 M parameter protein language model. Our results demonstrate an ability to efficiently discover variants with high evolutionary likelihood as well as estimated activity multiple mutations away from a wild type protein, suggesting our sampler provides a practical and effective new paradigm for machine-learning-based protein engineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Real-time x-ray fluoroscopy-based catheter detection and tracking for cardiac electrophysiology interventions

Purpose: X-ray fluoroscopically guided cardiac electrophysiology (EP) procedures are commonly carried out to treat patients with arrhythmias. X-ray images have poor soft tissue contrast and, for this reason, overlay of a three-dimensional (3D) roadmap derived from preprocedural volumetric images can be used to add anatomical information. It is useful to know the position of the catheter electrodes relative to the cardiac anatomy, for example, to record ablation therapy locations during atrial fibrillation therapy. Also, the electrode positions of the coronary sinus (CS) catheter or lasso catheter can be used for road map motion correction.Methods: In this paper, the authors present a novel unified computational framework for image-based catheter detection and tracking without any user interaction. The proposed framework includes fast blob detection, shape-constrained searching and model-based detection. In addition, catheter tracking methods were designed based on the customized catheter models input from the detection method. Three real-time detection and tracking methods are derived from the computational framework to detect or track the three most common types of catheters in EP procedures: the ablation catheter, the CS catheter, and the lasso catheter. Since the proposed methods use the same blob detection method to extract key information from x-ray images, the ablation, CS, and lasso catheters can be detected and tracked simultaneously in real-time.Results: The catheter detection methods were tested on 105 different clinical fluoroscopy sequences taken from 31 clinical procedures. Two-dimensional (2D) detection errors of 0.50 {+-} 0.29, 0.92 {+-} 0.61, and 0.63 {+-} 0.45 mm as well as success rates of 99.4%, 97.2%, and 88.9% were achieved for the CS catheter, ablation catheter, and lasso catheter, respectively. With the tracking method, accuracies were increased to 0.45 {+-} 0.28, 0.64 {+-} 0.37, and 0.53 {+-} 0.38 mm and success rates increased to 100%, 99.2%, and 96.5% for the CS, ablation, and lasso catheters, respectively. Subjective clinical evaluation by three experienced electrophysiologists showed that the detection and tracking results were clinically acceptable.Conclusions: The proposed detection and tracking methods are automatic and can detect and track CS, ablation, and lasso catheters simultaneously and in real-time. The accuracy of the proposed methods is sub-mm and the methods are robust toward low-dose x-ray fluoroscopic images, which are mainly used during EP procedures to maintain low radiation dose.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

EvoProtGrad (Directed Evolution for Proteins with Gradients) [SWR-23-48]

A Python package for directed evolution on a protein sequence with gradient-based discrete Markov chain monte carlo (MCMC). Users are able to compose custom models that map sequence to function with pretrained models, including protein language models (PLMs), to guide and constrain search. Our package natively integrates with the HuggingFace platform and supports PLMs from transformers. Our MCMC sampler identifies promising amino acids to mutate via model gradients taken with respect to the input (i.e., sensitivity analysis). We allow users to compose their own custom target function for MCMC by leveraging the Product of Experts MCMC paradigm. Each model is an "expert" that contributes its own knowledge about the protein's fitness landscape to the overall target function. The sampler is designed to be more efficient and effective than brute force and random search while maintaining most of the generality and flexibility. Additional information can be found in the related publication: https://iopscience.iop.org/article/10.1088/2632-2153/accacd

Emami, Patrick↗
DOE OSTI2025

BAMBAM (The Behavior and Advanced Mobility Big Access Model) [SWR-25-123]

Access modeling toolkit for Rust built on the RouteE Compass energy-aware route planner. The Behavior and Advanced Mobility Big Access Model (BAMBAM) is a mobility research platform for scalable access modeling. The process begins with a grid defined at some spatial granularity (e.g., census block or 1 km grid) and a variety of travel configurations. For each grid cell and configuration, the platform executes constrained searches, uses the results to index points of interest (POI), and aggregates the findings to the grid level. It provides researchers access through R or Python running on HPC. The platform automates the import and merging of datasets from a variety of sources including data.gov (with automatic merging of Tiger/Lines geometries), OpenStreetMaps, OvertureMaps, and GTFS. It is built upon RouteE Compass, a scalable, energy-aware route planner written in Rust, extended to model multiple travel modes.

Fitzgerald, Robert [National Renewable Energy Labo↗
DOE OSTI2013

A SEARCH FOR PULSATIONS IN SHORT GAMMA-RAY BURSTS TO CONSTRAIN THEIR PROGENITORS

We searched for periodic and quasi-periodic signals in the prompt emission of a sample of 44 bright short gamma-ray bursts (GRBs) detected with Fermi/GBM, Swift/BAT, and CGRO/BATSE. The aim was to look for the observational signature of quasi-periodic jet precession, which is expected from black hole (BH)-neutron star (NS) mergers, but not from double NS systems. Thus, this kind of search holds the key to identifying the progenitor systems of short GRBs and, in the interim before gravitational wave detectors become on-lines, represents the only direct way to constrain the progenitors. We tailored our search to the nature of the expected signal by properly stretching the observed light curves by an increasing factor with time, after calibrating the technique with synthetic curves. None of our GRBs showed evidence for periodic or quasi-periodic signals. In particular, for the seven unambiguously short GRBs with the best signal-to-noise ratios, we obtained significant upper limits to the amplitude of the possible oscillations. This result suggests that BH-NS systems do not dominate the population of short GRB progenitors, as described by the kinematic model of Stone et al.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Broadening Dark Matter Searches at the LHC: Mono-X versus Darkonium Channels

Current searches for dark matter at the LHC focus on mono-X signatures: the production of dark matter in association with a Standard Model (SM) particle. The simplest benchmark introduces a massive spin-1 mediator, the Z$^{′}$ boson, between the dark matter χ and the SM. Limits derived from mono-X channels are most effective when the mediator can decay into two on-shell dark matter particles: M$_{Z}$′ ≳ 2M$_{χ}$. We broaden the experimental reach into the complementary region, where the Z$^{′}$ mediator is much lighter than the dark matter. In this scenario the Z$^{′}$ mediates an effective long-range force between the dark matter, thereby facilitating the formation of darkonium bound states, as is common in many dark sector models. The darkonium becomes active when M$_{χ}$> M$_{Z}$′/α$_{eff}$ , where α$_{eff}$ is the effective fine-structure constant in the dark sector. Moreover, the darkonium could decay back into SM quarks, without producing missing transverse momentum in the detector. Considering multijet final states, we reinterpret existing searches to constrain the simple Z$^{′}$ benchmark beyond the region probed by mono-X searches. Assuming a baryonic Z$^{′}$ mediator and a Dirac dark matter, direct detection bounds can be loosened by giving a small Majorana mass to the dark matter. We also consider the interplay between mono-X and darkonium channels at future high energy colliders, which is at the frontier of probing the model parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Theories and Constraints for Massive Higher Spins (Final Technical Report)

The goal of this project was to develop methods for constraining the scattering amplitudes of interacting theories containing massive higher spin particles, and to apply these methods to search for, constrain, and apply theories containing massive high spins. During the 3 year term of the project, 15 papers containing results from the project were published in peer reviewed journals. Highlights of these results include: proofs of the best possible strong coupling scales for theories with massive spin 2 particles, causality constraints on couplings in such theories, the discovery of new effective field theories with extended shift symmetries on curved space, the discovery of a new symmetry of the decoupling limit of massive gravity, a study of the possible shapes of graviton non-gaussianities during inflation, classification results of supersymmetric partially massless fields, and the development of the geometric bootstrap, a novel method to generate new mathematical results about the spectrum of various Laplacian operators on closed Einstein manifolds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A Flux-Tunable cavity for Dark matter detection

Developing a dark matter detector with wide mass tunability is an immensely desirable property, yet it is challenging due to maintaining strong sensitivity. Resonant cavities for dark matter detection have traditionally employed mechanical tuning, moving parts around to change electromagnetic boundary conditions. However, these cavities have proven challenging to operate in sub-Kelvin cryogenic environments due to differential thermal contraction, low heat capacities, and low thermal conductivities. Instead, we develop an electronically tunable cavity architecture by coupling a superconducting 3D microwave cavity with a DC flux tunable SQUID. With a flux delivery system engineered to maintain high coherence in the cavity, we perform a hidden-photon dark matter search below the quantum-limited threshold. A microwave photon counting technique is employed through repeated quantum non-demolition measurements using a transmon qubit. With this device, we perform a hidden-photon search and constrain the kinetic mixing angle to ${\varepsilon}< 8.2\times 10^{-15}$ in a tunable band from 5.672 GHz to 5.694 GHz. By coupling multimode tunable cavities to the transmon, wider hidden-photon searching ranges are possible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Searching for Dark Matter with Superconducting Qubits

Dark matter is an enduring mystery in our quest to understand the fundamental constituents of our universe. Low mass bosons, such the axion or hidden photon, are compelling dark matter candidates. We leverage their potential interactions with electromagnetic fields, whereby the dark matter (of unknown mass) on rare occasion converts into a single photon, to devise a method of detecting these candidates. Current dark matter searches operating at microwave frequencies use a resonant cavity to coherently accumulate the field sourced by the dark matter and a near standard quantum limited (SQL) linear amplifier to read out the cavity signal. To further increase sensitivity to the dark matter signal and enable future searches, sub-SQL detection techniques are required.In this thesis, I report the development of a novel microwave photon counting technique and a new exclusion limit on hidden photon dark matter. We operate a superconducting qubit to make repeated quantum non-demolition measurements of cavity photons and apply a hidden Markov model analysis to reduce the noise to 15.7 dB below the quantum limit, with overall detector performance limited by a residual background of real photons. With the present device, we perform a hidden photon search and constrain the kinetic mixing angle to less than 1.68 x 10-15 in a band around 6.011 GHz (24.86 micro-eV) with an integration time of 8.33 s. This demonstrated noise reduction technique enables future dark matter searches to be sped up by a factor of 1300. By coupling a qubit to an arbitrary quantum sensor, more general sub-SQL metrology is possible with the techniques presented in this work.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Consistent searches for SMEFT effects in non-resonant dijet events

Here, we investigate the bounds which can be placed on generic new-physics contributions to dijet production at the LHC using the framework of the Standard Model Effective Field Theory, deriving the first consistently-treated EFT bounds from non-resonant high-energy data. We recast an analysis searching for quark compositeness, equivalent to treating the SM with one higher-dimensional operator as a complete UV model. In order to reach consistent, model-independent EFT conclusions, it is necessary to truncate the EFT effects consistently at order $1/\Lambda^2$ and to include the possibility of multiple operators simultaneously contributing to the observables, neither of which has been done in previous searches of this nature. Furthermore, it is important to give consistent error estimates for the theoretical predictions of the signal model, particularly in the region of phase space where the probed energy is approaching the cutoff scale of the EFT. There are two linear combinations of operators which contribute to dijet production in the SMEFT with distinct angular behavior; we identify those linear combinations and determine the ability of LHC searches to constrain them simultaneously. Consistently treating the EFT generically leads to weakened bounds on new-physics parameters. These constraints will be a useful input to future global analyses in the SMEFT framework, and the techniques used here to consistently search for EFT effects are directly applicable to other off-resonance signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Almost inert Higgs bosons at the LHC

Non-minimal Higgs sectors are strongly constrained by the agreement of the measured couplings of the 125 GeV Higgs with Standard Model predictions. This agreement can be explained by an approximate $\mathbb{Z}_{2}$ symmetry under which the additional Higgs bosons are odd. This allows the additional Higgs bosons to be approximately inert, meaning that they have suppressed VEVs and suppressed mixing with the Standard Model Higgs. In this case, single production of the new Higgs bosons is suppressed, but electroweak pair production is unsuppressed. We study the phenomenology of a minimal 2 Higgs doublet model that realizes this scenario. In a wide range of parameters, the phenomenology of the model is essentially fixed by the masses of the exotic Higgs bosons, and can therefore be explored systematically. We study a number of different plausible signals in this model, and show that several LHC searches can constrain or discover additional Higgs bosons in this parameter space. We find that the reach is significantly extended at the high luminosity LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗