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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Langevin dynamics of generalized spins as SU( N ) coherent states

Classical models of spin systems traditionally retain only the dipole moments, but a quantum spin state will frequently have additional structure. Spins of magnitude S have N = 2⁢S + 1 levels. Alternatively, the spin state is fully characterized by a set of N 2 - 1 local physical observables, which we interpret as generalized spin components. For example, a spin with S = 1 has three dipole components and five quadrupole components. Further, these components evolve under a generalization of the classical Landau-Lifshitz dynamics, which can be extended with noise and damping terms. In this paper, we reformulate the dynamical equations of motion as a Langevin dynamics of SU(N) coherent states in the Schrödinger picture. This viewpoint is especially useful as the basis for an efficient numerical method to sample spin configurations in thermal equilibrium and to simulate the relaxation and driven motion of topological solitons. To illustrate the approach, we simulate a nonequilibrium relaxation process that creates CP 2 skyrmions, which are topological defects with both dipole and quadrupole character.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Coarse-Graining Conformational Dynamics with Multidimensional Generalized Langevin Equation: How, When, and Why

A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained (CG) conformational dynamics. Constrained by the fluctuation–dissipation theorem, the approach can build CG models in dynamical consistency (DC) with all-atom molecular dynamics. Here, we also propose practical criteria for AIGLE to enforce long-term DC. Case studies of a toy polymer, with 20 CG sites, and the alanine dipeptide, with two dihedral angles, elucidate why one should adopt AIGLE or its Markovian limit for modeling CG conformational dynamics in practice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Tutorial: Langevin Dynamics methods for aerosol particle trajectory simulations and collision rate constant modeling

The Langevin Dynamics (LD) method (also known in the literature as Brownian Dynamics) is routinely used to simulate aerosol particle trajectories for transport rate constant calculations as well as to understand aerosol particle transport in internal and external fluid flows. This tutorial intends to explain the methodological details of setting up a LD simulation of a population of aerosol particles and to deduce rate constants from an ensemble of classical trajectories. We discuss the applicability and limitations of the translational Langevin equation to model the combined stochastic and deterministic motion of particles in fields of force or fluid flow. The drag force and stochastic “diffusion” force terms that appear in the Langevin equation are discussed elaborately, along with a summary of common forces relevant to aerosol systems (electrostatic, gravity, van der Waals, …); a commonly used first order and a fourth order Runge-Kutta time stepping schemes for linear stochastic ordinary differential equations are presented. A MATLAB® implementation of a LD code for simulating particle settling under gravity using the first order scheme is included for illustration. Scaling analysis of aerosol transport processes and the selection of timestep and domain size for trajectory simulations are demonstrated through two specific aerosol processes: particle diffusion charging and coagulation. Fortran® implementations of the first order and fourth order time-stepping schemes are included for simulating the 3D motion of a particle in a periodic domain. Lastly, potential applications and caveats to the usage of LD are included as a summary.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

On the Stochastic Quantization Method: Characteristics and Applications to Singular Systems

Introducing the generalized Langevin equation, we extend the stochastic quantization method so as to deal with singular dynamical systems beyond the ordinary territory of quantum mechanics. We also show how the uncertainty relation is built up to the quantum mechanical limit with respect to fictitious time, irrespective of its initial value, within the framework of the usual stochastic quantization method.

Kanenaga, Masahiko↗
DOE OSTI2024

Producing entangled photon pairs and quantum squeezed states in plasmas

Plasma is capable of mediating the conversion of two pump photons into two different photons through a relativistic four-wave mixing nonlinearity. Spontaneously created photon pairs are emitted at symmetric angles with respect to the colinear pump direction, and the emission rate is largest if they have identical frequency. Thus, two orthogonally polarized pumps can produce polarization-entangled photon pairs through a millimeter-long homogeneous plasma. Here, the noise from Raman scattering can be avoided if the pump detuning differs from twice the plasma frequency. However, pump detuning exactly equal to twice the plasma frequency can significantly enhance the interaction rate, which allows for the production of strong two-mode squeezed states. Remarkably, the amplified noise from Raman scattering are correlated and hence can be suppressed in one of the output quadratures, thereby maintaining the squeezing magnitude.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Fokker-Planck Equation Governing the Distribution of Walkers in Auxiliary-Field Quantum Monte Carlo

Auxiliary-field quantum Monte Carlo (AFQMC) is typically formulated as an open-ended random walk in an overcomplete space of Slater determinants, implemented through a Langevin equation. However, the explicit form of the underlying Fokker-Planck equation governing the walker population distribution has remained unknown. Here, in this Letter, we derive the Fokker-Planck equation for AFQMC and propose a novel numerical scheme to solve it. The solution of the Fokker-Planck equation reveals the wave function actually sampled by the AFQMC algorithm. Interestingly, we find that even when the exact ground state is used as a guiding wave function in constrained path AFQMC, contrary to the common assumption, the wave function sampled by AFQMC is not exact. Beyond clarifying several fundamental aspects of AFQMC, the availability of a Fokker-Planck equation formulation opens new avenues for systematically improving its accuracy, which we outline in this Letter.

Monte Carlo methods↗
DOE OSTI2025

Anharmonic phonons, thermal expansion, and nuclear quantum effects in Zn

The anharmonic behavior of phonons and thermal expansion of hexagonal zinc were studied from 15 to 690 K by inelastic neutron scattering (INS) and ab initio simulations. Phonon spectra were measured for Q-points covering the full Brillouin zone, giving the phonon density of states (DOS) and dispersions along high-symmetry directions. The dispersions were sharp at 15 K, but diffuse intensity was observed at energies above them. The dispersions broadened with temperature T and the diffuse intensity became stronger. This diffuse intensity appeared in all INS measurements and simulations, except for classical molecular dynamics at 15 K. The temperature-dependent effective potential (TDEP) method, which included the nuclear quantum effect from zero-point vibrational dynamics, was used to calculate the free energy and thermal expansion. For T < 100 K nuclear quantum effects were important for obtaining the correct negative thermal expansion, and path integral molecular dynamics (PIMD) was particularly effective for obtaining the negative thermal expansion in the basal plane. A Heisenberg-Langevin model for interacting phonons coupled to a thermal bath was able to reproduce the shape and intensity of the diffuse spectral features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Ab initio generalized Langevin equation

We introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are constructed in the context of the Mori–Zwanzig formalism, under the constraint of the fluctuation–dissipation theorem. Combined with deep potential molecular dynamics and electronic density functional theory, this approach opens the way to multiscale modeling in a variety of situations. Here, we demonstrate this capability with a study of two mesoscale processes in crystalline lead titanate, namely the field-driven dynamics of a planar ferroelectric domain wall, and the dynamics of an extensive lattice of coarse-grained electric dipoles. In the first case, AIGLE extends the reach of ab initio simulations to a regime of noise-driven motions not accessible to molecular dynamics. In the second case, AIGLE deals with an extensive set of CVs by adopting a local approximation for the memory kernel and retaining only short-range noise correlations. The scheme is computationally more efficient than molecular dynamics by several orders of magnitude and mimics the microscopic dynamics at low frequencies where it reproduces accurately the dominant far-infrared absorption frequency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantum Gravity and Laser Interferometry: Towards Observable Predictions

Understanding quantum gravity remains one of the deepest challenges in modern physics, as direct experimental access to Planck-scale effects is beyond current technological reach. However, recent theoretical advances indicate that quantum fluctuations of spacetime may produce measurable effects in precision experiments, particularly near causal horizons. This opens new avenues for testing quantum gravity phenomena through high-precision measurement techniques. This dissertation develops multiple theoretical models to characterize these effects and examines their potential observational signatures in future gravitational wave interferometers. We begin by investigating the role of quantum fluctuations in near-horizon geometries through the lens of the AdS/CFT correspondence, which provides a powerful framework for understanding the interplay between quantum field theory and general relativity via holographic principles. By modeling stochastic energy-momentum sources in Rindler-AdS spacetime, we demonstrate that vacuum fluctuations transform the Einstein equations into a Langevin-type stochastic differential equation, leading to potentially observable fluctuations in photon traversal times. Extending this approach to Minkowski spacetime, we establish a correspondence between gravitational shockwaves and fluid dynamics, showing that near-horizon perturbations satisfy an equation analogous to that governing incompressible fluids, thereby reinforcing the membrane paradigm and hydrodynamic analogies in the context of the fluid/gravity duality. Furthermore, we construct the covariant phase space of a spherically symmetric causal diamond in Minkowski spacetime, identifying two fundamental charges that govern its evolution. These results provide a foundation for quantizing causal horizons and understanding their microscopic degrees of freedom. Building upon these theoretical developments, we further examine a related stochastic phenomenon: the gravitational wave memory background arising from the cumulative memory steps produced by supermassive black hole mergers. After reviewing the standard stochastic gravitational wave background, gravitational memory effects, and BMS symmetries, we model the stochastic memory background using a Brownian motion framework. We show that while the cumulative memory background initially appears above the sensitivity curve of space-based interferometers like LISA, the realistic subtraction of individually resolvable merger events substantially suppresses the residual signal, making its detection more challenging. This highlights the critical importance of source subtraction when evaluating the detectability of gravitational memory effects. By bridging fundamental theory with experimental prospects, this dissertation contributes to the ongoing effort to uncover the quantum nature of spacetime through precision measurement techniques. Whether through detecting quantum spacetime fluctuations, gravitational memory backgrounds, or probing the symmetries of causal horizons, the pursuit of observable quantum gravity phenomena continues to expand the frontiers of both theory and experiment.

Zhang, Yiwen [Caltech] (ORCID:0000000323559416)↗
DOE OSTI2023

Emergence of a Spin Microemulsion in Spin-Orbit Coupled Bose-Einstein Condensates

We report the first numerical prediction of a “spin microemulsion”—a phase with undulating spin domains resembling classical bicontinuous oil-water-surfactant emulsions—in two-dimensional systems of spinor Bose-Einstein condensates with isotropic Rashba spin-orbit coupling. Using field-theoretic numerical simulations, we investigated the melting of a low-temperature stripe phase with supersolid character and find that the stripes lose their superfluidity at elevated temperature and undergo a Kosterlitz-Thouless-like transition into a spin microemulsion. Momentum distribution calculations highlight a thermally broadened occupation of the Rashba circle of low-energy states with macroscopic and isotropic occupation around the ring. Here, we provide a finite-temperature phase diagram that positions the emulsion as an intermediate, structured isotropic phase with residual quantum character before transitioning at higher temperature into a structureless normal fluid.

Finite temperature field theory↗
NASA NTRS2009

Complexity for Survival of Living Systems

A logical connection between the survivability of living systems and the complexity of their behavior (equivalently, mental complexity) has been established. This connection is an important intermediate result of continuing research on mathematical models that could constitute a unified representation of the evolution of both living and non-living systems. Earlier results of this research were reported in several prior NASA Tech Briefs articles, the two most relevant being Characteristics of Dynamics of Intelligent Systems (NPO- 21037), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48; and Self-Supervised Dynamical Systems (NPO- 30634) NASA Tech Briefs, Vol. 27, No. 3 (March 2003), page 72. As used here, living systems is synonymous with active systems and intelligent systems. The quoted terms can signify artificial agents (e.g., suitably programmed computers) or natural biological systems ranging from single-cell organisms at one extreme to the whole of human society at the other extreme. One of the requirements that must be satisfied in mathematical modeling of living systems is reconciliation of evolution of life with the second law of thermodynamics. In the approach followed in this research, this reconciliation is effected by means of a model, inspired partly by quantum mechanics, in which the quantum potential is replaced with an information potential. The model captures the most fundamental property of life - the ability to evolve from disorder to order without any external interference. The model incorporates the equations of classical dynamics, including Newton s equations of motion and equations for random components caused by uncertainties in initial conditions and by Langevin forces. The equations of classical dynamics are coupled with corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces that are gradients of the information potential, which, in turn, is a function of the probability densities. The probability densities are associated with mental images both self-image and nonself images (images of external objects that can include other agents). The evolution of the probability densities represents mental dynamics. Then the interaction between the physical and metal aspects of behavior is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. The interaction of a system with its self and nonself images affords unlimited capacity for increase of complexity. There is a biological basis for this model of mental dynamics in the discovery of mirror neurons that learn by imitation. The levels of complexity attained by use of this model match those observed in living systems. To establish a mechanism for increasing the complexity of dynamics of an active system, the model enables exploitation of a chain of reflections exemplified by questions of the form, "What do you think that I think that you think...?" Mathematically, each level of reflection is represented in the form of an attractor performing the corresponding level of abstraction with more details removed from higher levels. The model can be used to describe the behaviors, not only of biological systems, but also of ecological, social, and economics ones.

Zak, Michail↗
DOE OSTI2026

Neutron spin echo spectroscopy

Neutron spin echo (NSE) spectroscopy is a powerful technique used to probe the internal dynamics and diffusion processes within matter, allowing researchers to quantify how materials respond to changes in external conditions. To fully understand the bulk properties of a material, it is often crucial to investigate dynamic processes occurring on nanometre length scales and nanosecond timescales. NSE spectroscopy provides an exceptional capability to measure such dynamics across a broad spectrum of condensed matter systems, ranging from proteins and quantum magnets to catalysts. In this Primer, we present an overview of NSE spectroscopy, highlighting the instruments used, methods of data collection and representative applications in both soft-matter and hard-matter sciences.

Czakkel, Orsolya [Institut Max von Laue-Paul Lange↗
DOE OSTI2020

Nature of the nonequilibrium phase transition in the non-Markovian driven Dicke model

The Dicke model famously exhibits a phase transition to a superradiant phase with a macroscopic population of photons and is realized in multiple settings in open quantum systems. In this paper, we study a variant of the Dicke model where the cavity mode is lossy due to the coupling to a Markovian environment while the atomic mode is coupled to a colored bath. We analytically investigate this model by inspecting its low-frequency behavior via the Schwinger-Keldysh field theory and carefully examine the nature of the corresponding superradiant phase transition. Integrating out the fast modes, we can identify a simple effective theory allowing us to derive analytical expressions for various critical exponents including the dynamical exponent. We find excellent agreement with previous numerical results when the non-Markovian bath is at zero temperature; however, contrary to these studies, our low-frequency approach reveals that the same exponents govern the critical behavior when the colored bath is at finite temperature unless the chemical potential is zero. Furthermore, we show that the superradiant phase transition is classical in nature, while it is genuinely nonequilibrium. In this work, we derive a fractional Langevin equation and conjecture the associated fractional Fokker-Planck equation that captures the system's long-time memory as well as its nonequilibrium behavior. Finally, we consider finite-size effects at the phase transition and identify the finite-size scaling exponents, unlocking a rich behavior in both statics and dynamics of the photonic and atomic observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Shot noise and universal Fano factor as a characterization of strongly correlated metals

Shot noise measures out-of-equilibrium current fluctuations and is a powerful tool to probe the nature of current-carrying excitations in quantum systems. Recent shot-noise measurements in the heavy-fermion strange metal YbRh 2 Si 2 exhibit a strong suppression of the Fano factor ( F )—the ratio of the current noise to the average current in the dc limit. This system is representative of metals in which electron correlations are extremely strong. Here we carry out the first theoretical study on the shot noise of diffusive metals in the regime of strong correlations. A Boltzmann-Langevin equation formulation is constructed in a quasiparticle description in the presence of strong correlations. We find that F = 3 / 4 in such a correlation regime. Thus, we establish the aforementioned Fano factor as universal to Fermi liquids, and we show that the Fano factor suppression observed in experiments on YbRh 2 Si 2 necessitates a loss of the quasiparticles. Our work opens the door to systematic theoretical studies of shot noise as a means of characterizing strongly correlated metallic phases and materials. Published by the American Physical Society 2024

Wang, Yiming (ORCID:0000000277582921)↗
DOE OSTI2023

Thermodynamic Limit for Excitonic Light-Emitting Diodes

Here, we derive the thermodynamic limit for organic light-emitting diodes (OLEDs), and show that strong exciton binding in these devices requires a higher voltage to achieve the same luminance as a comparable inorganic LED. The OLED overpotential, which does not reduce the power conversion efficiency, is minimized by having a small exciton binding energy, a long exciton lifetime, and a large Langevin coefficient for electron-hole recombination. Based on these results, it seems likely that the best phosphorescent and thermally activated delayed fluorescence OLEDs reported to date approach their thermodynamic limit. The framework developed here is broadly applicable to other excitonic materials, and should therefore help guide the development of low voltage LEDs for display and solid-state lighting applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Cavity-altered superconductivity

Is it feasible to alter the ground-state properties of a material by engineering its electromagnetic environment? Inspired by theoretical predictions, experimental realizations of such cavity-controlled properties without optical excitation are beginning to emerge. Here we devised and implemented a new platform to realize cavity-altered materials. Single crystals of hyperbolic van der Waals (vdW) compounds provide a resonant electromagnetic environment with enhanced density of photonic states and prominent mode confinement. We interfaced hexagonal boron nitride (hBN) with the molecular superconductor κ-(BEDT-TTF) 2 Cu[N(CN) 2 ]Br (κ-ET). The frequencies of infrared hyperbolic modes (HMs) of hBN match the infrared-active carbon–carbon (C=C) stretching molecular resonance of κ-ET implicated in superconductivity. Nano-optical data supported by first-principles molecular Langevin dynamics simulations confirm the presence of resonant coupling between the hBN hyperbolic cavity modes and the C=C stretching mode in κ-ET. Meissner-effect measurements using magnetic force microscopy (MFM) demonstrate a strong suppression of superfluid density near the hBN/κ-ET interface. Non-resonant control heterostructures, including RuCl 3 /κ-ET and hBN/Bi 2 Sr 2 CaCu 2 O 8+x (BSCCO), do not show the pronounced superfluid suppression. These observations suggest that hBN/κ-ET realizes a cavity-altered superconducting ground state. Our work highlights the potential of dark cavities devoid of external photons for engineering electronic ground-state properties of complex quantum materials.

36 MATERIALS SCIENCE↗