Search NASA⌕ Search

SEARCH · Search NASA

Results for “Relaxation method”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic Spin Relaxation and Clustering in High-Pressure High-Temperature Synthesized Microcrystalline Diamond Particles with Reduced Nitrogen Content

The negatively charged nitrogen-vacancy (NV – ) color center in diamonds is widely studied because of numerous applications of this unique quantum system in sensing and quantum information sciences. While substitutional nitrogen is required to form the NV – centers in diamond, it also yields other paramagnetic defects─primarily the neutrally charged substitutional nitrogen centers (P1)─that decrease NV – spin coherence, which in turn degrades performance in applications. Herein, we investigate high-pressure high-temperature synthesized diamond microparticles (ca. 140–185 μm) having lower─ranging from 3 to 38 ppm─than the typical nitrogen content of type 1b diamond ( ca. 100 ppm and higher) typically used for the production of fluorescent diamond particles with NV – centers. A suite of electron paramagnetic resonance, optically detected magnetic resonance, and nuclear magnetic resonance methods are used to characterize spin properties of P1 and NV – centers in the particles. Upon decreasing the nitrogen content from 29 to 3 ppm, the ensemble NV – T 2 relaxation time increased by about 3-fold as measured directly in the Hahn Echo experiment at magnetic field of 1.2 T. Analysis of electronic relaxation of P1 centers revealed the existence of at least two distinct populations of P1 centers, consisting of fast and slower relaxing spins and allowed for an estimation of local concentrations. Even with <10 ppm nitrogen contents, the analysis indicated a highly heterogeneous distribution of P1 centers, suggesting the possibility of P1 spin clustering even at low nitrogen concentrations. The combined data demonstrate that the particles prepared from HPHT diamond with a low nitrogen content offer improved spin properties that are beneficial for NV – sensing applications.

Carbon↗
DOE OSTI2025

Thermal relaxation and the complete set of second-order transport coefficients for the unitary Fermi gas from kinetic theory

We compute the complete set of second-order transport coefficients of the unitary Fermi gas, a dilute gas of spin-1/2 particles interacting via an 𝑠 -wave interaction tuned to infinite scattering length. The calculation is based on kinetic theory and the Chapman-Enskog method at second order in the Knudsen expansion. We take into account the exact two-body collision integral. We extend previous results on second-order coefficients related to shear stress by including terms related to heat flow and gradients of the fugacity. We confirm that the thermal relaxation time is given by the simple estimate 𝜏 𝜅 = 𝜅⁢𝑚/(𝑐 𝑃 ⁢𝑇) even if the full collision kernel is taken into account. Furthermore, 𝜅 is the thermal conductivity, 𝑚 is the mass of the particles, 𝑐𝑃 is the specific heat at constant pressure, and 𝑇 is the temperature.

Kinetic theory↗
DOE OSTI2025

Improving noisy free-energy measurements by adding more noise

Estimating free-energy differences using nonequilibrium work relations, such as the Jarzynski equality, is hindered by poor convergence when work fluctuations are large. For systems governed by overdamped Langevin dynamics, we propose the counterintuitive approach of adding noise in order to increase the precision of such calculations. Here, by introducing additional stochastic fluctuations to the system and rescaling its potential energy accordingly, we leave the thermodynamics of the system unchanged while increasing its relaxation rate. For a given time-dependent protocol this modification reduces the dissipated reduced work, leading to more accurate free-energy estimates. The method is designed to be used in experiment, and we illustrate its operation using computer simulations applied to two model systems. However, the regime of applicability of this strategy is likely limited, because it requires control of the system's potential energy in a way that is feasible in only a few experimental settings.

Whitelam, Stephen [Lawrence Berkeley National Labo↗
DOE OSTI2024

Simulations of Stochastic Fluid Dynamics near a Critical Point in the Phase Diagram

Here, we present simulations of stochastic fluid dynamics in the vicinity of a critical endpoint belonging to the universality class of the Ising model. This study is motivated by the challenge of modeling the dynamics of critical fluctuations near a conjectured critical endpoint in the phase diagram of quantum chromodynamics (QCD). We focus on the interaction of shear modes with a conserved scalar density, which is known as model H. We show that the observed dynamical scaling behavior depends on the correlation length and the shear viscosity of the fluid. As the correlation length is increased or the viscosity is decreased we observe a crossover from the dynamical exponent of critical diffusion, z≃4, to the expected scaling exponent of model H, z≃3. We use our method to investigate the time-dependent correlation function of non-Gaussian moments M n (t) of the order parameter. We find that the relaxation time depends in a nontrivial manner on the power n.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Fit-free optical determination of electronic thermalization time in nematic iron-based superconductors

We present a nematic response function model (NRFM) for fit-free direct extraction of the characteristic time of ultrafast electronic thermalization in iron-based superconductors, materials with electronic nematicity. By combining the NRFM for polarization-dependent pump–probe measurements of electronic nematic response with the two-temperature model (TTM) for sub-picosecond quasiparticle relaxation, we quantify the electronic thermalization timescales and their anisotropy. The nematic response function is modeled as the difference in normalized reflectivity signals, revealing a pronounced sub-picosecond extremum in signal evolution that directly yields the characteristic electronic thermalization time. This method demonstrates that the NRFM is consistent with TTM fits of transient optical response, yielding electronic thermalization time constants on the order of 110–230 fs for the FeSe 1−x Te x and Ba(Fe 0.92 Co 0.08 ) 2 As 2 thin films. Here, the proposed approach can be applied to any material that exhibits electronic nematicity, providing a powerful tool for direct mapping of the relaxation time in nematic materials, avoiding complex experimental data-fitting procedures.

Bartenev, Alexander [University of Puerto Rico, Ma↗
DOE OSTI2025

Probing Non-Equilibrium Pair-Breaking and Quasiparticle Dynamics in Nb Superconducting Resonators Under Magnetic Fields

We conducted a comprehensive study of the non-equilibrium dynamics of Cooper pair breaking, quasiparticle (QP) generation, and relaxation in niobium (Nb) cut from superconducting radio-frequency (SRF) cavities, as well as various Nb resonator films from transmon qubits. Using ultrafast pump–probe spectroscopy, we were able to isolate the superconducting coherence and pair-breaking responses. Our results reveal both similarities and notable differences in the temperature- and magnetic-field-dependent dynamics of the SRF cavity and thin-film resonator samples. Moreover, femtosecond-resolved QP generation and relaxation under an applied magnetic field reveals a clear correlation between non-equilibrium QPs and the quality factor of resonators fabricated by using different deposition methods, such as DC sputtering and high-power impulse magnetron sputtering. These findings highlight the pivotal influence of fabrication techniques on the coherence and performance of Nb-based quantum devices, which are vital for applications in superconducting qubits and high-energy superconducting radio-frequency applications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Scalable semidefinite programming approach to variational embedding for quantum many-body problems

In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate ‘high-level’ theory and glued together self-consistently by a less accurate ‘low-level’ theory at the global scale. The recently introduced variational embedding approach for quantum many-body problems combines the insights of semidefinite relaxation and quantum embedding theory to provide a lower bound on the ground-state energy that improves as the cluster size is increased. The variational embedding method is formulated as a semidefinite program (SDP), which can suffer from poor computational scaling when treated with black-box solvers. Here, we exploit the interpretation of this SDP as an embedding method to develop an algorithm which alternates parallelizable local updates of the high-level quantities with updates that enforce the low-level global constraints. Moreover, we show how translation invariance in lattice systems can be exploited to reduce the complexity of projecting a key matrix to the positive semidefinite cone.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A static quantum embedding scheme based on coupled cluster theory

Here, we develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller–Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller–Plesset (MP2) and CC works by Nooijen [J. Chem. Phys. 111, 10815 (1999)] and Bochevarov and Sherrill [J. Chem. Phys. 122, 234110 (2005)]. We go beyond those works here by primarily targeting a specific localized fragment of a molecule and also introducing an alternative mechanism to relax the environment within this framework. We will call this approach MP-CC. We demonstrate the effectiveness of MP-CC on several potential energy curves and a set of thermochemical reaction energies, using CC with singles and doubles as the fragment solver, and MP2-like treatments of the environment. The results are substantially improved by the inclusion of orbital relaxation in the environment. Using localized bonds as the active fragment, we also report results for N=N bond breaking in azomethane and for the central C–C bond torsion in butadiene. We find that when the fragment Hilbert space size remains fixed (e.g., when determined by an intrinsic atomic orbital approach), the method achieves comparable accuracy with both a small and a large basis set. Additionally, our results indicate that increasing the fragment Hilbert space size systematically enhances the accuracy of observables, approaching the precision of the full CC solver.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Toward Realistic Models of the Electrocatalytic Oxygen Evolution Reaction

The electrocatalytic oxygen evolution reaction (OER) supplies the protons and electrons needed to transform renewable electricity into chemicals and fuels. However, the OER is kinetically sluggish; it operates at significant rates only when the applied potential far exceeds the reversible voltage. The origin of this overpotential is hidden in a complex mechanism involving multiple electron transfers and chemical bond making/breaking steps. Our desire to improve catalytic performance has then made mechanistic studies of the OER an area of major scientific inquiry, though the complexity of the reaction has made understanding difficult. While historically, mechanistic studies have relied solely on experiment and phenomenological models, over the past twenty years ab initio simulation has been playing an increasingly important role in developing our understanding of the electrocatalytic OER and its reaction mechanisms. In this Review we cover advances in our mechanistic understanding of the OER, organized by increasing complexity in the way through which the OER is modeled. We begin with phenomenological models built using experimental data before reviewing early efforts to incorporate ab initio methods into mechanistic studies. We go on to cover how the assumptions in these early ab initio simulations-no electric field, electrolyte, or explicit kinetics-have been relaxed. Through comparison with experimental literature, we explore the veracity of these different assumptions. We summarize by discussing the most critical open challenges in developing models to understand the mechanisms of the OER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

X-ray circular dichroism measured by cross-polarization x-ray transient grating

Measuring natural circular dichroism in the x-ray regime to extract stereochemical information from chiral molecules in solution remains a challenge. This is primarily due to technical limitations of the existing synchrotron sources, which hinder access to measurements of local chirality by exploiting core hole electronic transitions. In response to this challenge, we propose an alternative approach: utilizing XFEL-based cross-polarization x-ray transient grating (XTG). This method provides an indirect means to measure x-ray circular dichroism (XCD). Notably, our findings reveal that the signal emerges only once the excited cores have undergone dephasing through relaxation. XTG is now routinely measured in the XUV regime and has recently been made available for hard x-rays. Free electron lasers now offer polarization controls, and XTG can be extended to various polarization states for the two pump beams, making XCD measured by XTG feasible with the current state-of-the-art technology.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

ComStock Measure Documentation: Thermostat and Lighting Control for Load Shedding

This report describes the modeling methodology for an upgrade package of two end-use savings shape measures - Thermostat Control for Load Shedding and Lighting Control for Load Shedding - and briefly introduces key results. The package combines thermostat control for load shedding and lighting control for load shedding measures to reduce the HVAC and lighting load during the building's electricity peak window every weekday. The measure takes daily peak load schedule inputs generated by the method "Dispatch Schedule Generation" described in the "Supplemental Documentation: Dispatch Schedule Generation for Demand Flexibility Measures" to determine the start and end times of the predicted peak window, and then relaxes the thermostat setpoints and dims the lighting level from the original schedules during the peak window to reduce the peak demand. The measure is applicable to (large, medium and small) offices, warehouses, and primary and secondary schools, which correspond to approximately 68% of the stock floor area of commercial buildings in ComStock analysis. The measure demonstrates 3%-10% daily peak demand reduction performance for applicable buildings, and 0.97% total site energy savings (0 trillion British thermal units [TBtu]) for the U.S. commercial building stock modeled in ComStock.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

ComStock Measure Documentation: Thermostat and Lighting Control for Load Shedding + Photovoltaics With 40% Rooftop Coverage

This report describes the modeling methodology for an upgrade package of two end-use savings shape measures - Thermostat Control for Load Shedding and Lighting Control for Load Shedding - and briefly introduces key results. The package combines thermostat control for load shedding, lighting control for load shedding, and PV with 40% rooftop coverage measures to reduce the net building load during the building's electricity peak window every weekday. The measure takes daily peak load schedule inputs generated by the method "Dispatch Schedule Generation" described in the "Supplemental Documentation: Dispatch Schedule Generation for Demand Flexibility Measures" to determine the start and end times of the predicted peak window, and then relaxes the thermostat setpoints and dims the lighting level from the original schedules during the peak window to reduce the peak demand, while applying the fixed rooftop PV application for onsite electricity generation. The measure is applicable to (large, medium and small) offices, warehouses, and primary and secondary schools, which correspond to approximately 68% of the stock floor area of commercial buildings in ComStock analysis. The measure demonstrates 5%-15% daily peak demand reduction performance for applicable buildings, and around 1% total site energy savings (0 trillion British thermal units [TBtu]) for the U.S. commercial building stock modeled in ComStock.

14 SOLAR ENERGY↗
DOE OSTI2025

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

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

A spline-based method to obtain spatially dependent viscosity in confined flows

Coupling chemical physics to continuum theories is a critical step to understanding multi-scale phenomena. This paper will connect non-equilibrium molecular dynamics simulations to a continuum-based Navier-Stokes equation that has relaxed the assumption of spatial uniformity in viscosity. Using a form for viscosity based on spline interpolation, viscosity as a function of position is obtained from the least squares fit of the velocity profile measured from molecular simulations of flow in a nanochannel. Viscosity can vary widely, particularly near the channel boundaries, indicating that uniform viscosity is no longer appropriate. Variations of the viscosity near the channel surfaces imply that considering solution and surface chemistry could be necessary to rigorously understand molecular-scale flows in nanochannels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Shock wave formation in radiative plasmas

The temporal evolution of weak shocks in radiative media is theoretically investigated in this work. The structure of radiative shocks has traditionally been studied in a stationary framework. Their systematic classification is complex because layers of optically thick and thin regions alternate to form a radiatively-driven precursor and a temperature-relaxation layer, between which the hydrodynamic shock is embedded. In this work, we analyze the formation of weak shocks when two radiative plasmas with different pressures are put in contact. Applying a reductive perturbative method yields a Burgers-type equation that governs the temporal evolution of the perturbed variables including the radiation field. The conditions upon which optically thick and thin solutions exist have been derived and expressed as a function of the shock strength and Boltzmann number. Below a certain Boltzmann number threshold, weak shocks always become optically thick asymptotically in time, while thin solutions appear as transitory structures. The existence of an optically thin regime is related to the presence of an overdense layer in the compressed material. Scaling laws for the characteristic formation time and shock width are provided for each regime. The theoretical analysis is supported by FLASH simulations, and a comprehensive testcase has been designed to benchmark radiative hydrodynamic codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to be carried out while imposing antisymmetric constraints, which is a nondeterministic polynomial hard problem. In practice, therefore, the application of DMC on electronic structure problems is made by employing the fixed-node (FN) approximation, consisting of performing DMC with the constraint of having a fixed, predefined nodal surface. How do we get the nodal surface? The typical approach, applied in systems having up to hundreds or even thousands of electrons, is to obtain the nodal surface from a preliminary mean-field approach (typically, a density functional theory calculation) used to obtain a single Slater determinant. This is known as single reference. In this paper, we propose a new approach, applicable to systems as large as the C 60 fullerene, which improves the nodes by going beyond the single reference. In practice, we employ an implicitly multireference ansatz (antisymmetrized geminal power wave function constraint with molecular orbitals), initialized on the preliminary mean-field approach, which is relaxed by optimizing a few parameters of the wave function determining the nodal surface by minimizing the FN-DMC energy. We highlight the improvements of the proposed approach over the standard single-reference method on several examples and, where feasible, the computational gain over the standard multireference ansatz, which makes the methods applicable to large systems. We also show that physical properties relying on relative energies, such as binding energies, are affordable and reliable within the proposed scheme.

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

Exponentially Reduced Circuit Depths Using Trotter Error Mitigation

Product formulas are a popular class of digital quantum simulation algorithms due to their conceptual simplicity, low overhead, and performance, which often exceeds theoretical expectations. Recently, Richardson extrapolation and polynomial interpolation have been proposed to mitigate the Trotter error incurred by the use of these formulas. This work provides a rigorous, general analysis of these techniques for computing time-evolved observables, simplifying the interpolation algorithm in the process, and shows that extrapolation generically improves the performance of product formulas for this task. We demonstrate that, to achieve error 𝜖 in a simulation of time 𝑇 using a 𝑝 ⁢th-order product formula with extrapolation, circuit depths of 𝑂⁡(𝑇 1+1/𝑝 ⁢polylog (1/𝜖)) are sufficient—an exponential improvement in the precision over product formulas alone. Furthermore, we prove that these algorithms achieve commutator scaling, and improve the 𝑇 complexity for the interpolation algorithm. By relaxing the requirement of performing exact Chebyshev interpolation, our simplified algorithm eliminates the need for fractional implementations of Trotter steps, reducing computational overhead. Finally, we show these techniques can be combined with the classical shadows method to estimate many time-evolved local observables. Taken together, our findings provide the strongest evidence yet for the utility of Trotter error-mitigation techniques in algorithmic applications.

quantum algorithms & computation↗