Calculation of molecular band spectra assuming a Gaussian line profile.
Moleuclar band spectra of CN emission assuming Gaussian rotational line profile
SPECTRAL BAND↗
SEARCH · Engineering Papers
Results for “gaussian”
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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Iterative Turbo Decoder Analysis Based on Gaussian Density Evolution
We model the density of extrinsic information in iterative turbo decoders by Gaussian density functions.
Turbo Decoder Analysis Gaussian Density Evolution↗
Some New Twists to Problems Involving the Gaussian Probability Integral
Using an alternate form of the Gaussian probability integral discovered a number of years ago, it is shown that the solution to a number of previously considered communication problems can be simplified and in some cases made more accurate(i.e., exact rather than bounded).
Gaussian Probability Integral↗
Near Grazing Scattering From Gaussian Rough Surfaces: Numerical Results
We examine the behavior of the scattered electromagnetic field from random Gaussian power-law surfaces for near grazing incidence.
grazing scattering grazing scattering Gaussian sur↗
Tailoring Molecular Space to Navigate Phase Complexity in Cs-Based Quasi-2D Perovskites via Gated-Gaussian-Driven High-Throughput Discovery
Cesium-based quasi-2D halide perovskites (HPs) offer promising functionalities and low-temperature manufacturability, suited to stable tandem photovoltaics. However, the chemical interplays between the molecular spacers and the inorganic building blocks during crystallization cause substantial phase complexities in the resulting matrices. To successfully optimize and implement the quasi-2D HP functionalities, a systematic understanding of spacer chemistry, along with the seamless navigation of the inherently discrete molecular space, is necessary. Herein, by utilizing high-throughput automated experimentation, the phase complexities in the molecular space of quasi-2D HPs are explored, thus identifying the chemical roles of the spacer cations on the synthesis and functionalities of the complex materials. Furthermore, a novel active machine learning algorithm leveraging a two-stage decision-making process, called gated Gaussian process Bayesian optimization is introduced, to navigate the discrete ternary chemical space defined with two distinctive spacer molecules. Through simultaneous optimization of photoluminescence intensity and stability that “tailors” the chemistry in the molecular space, a ternary-compositional quasi-2D HP film realizing excellent optoelectronic functionalities is demonstrated. Finally, this work not only provides a pathway for the rational and bespoke design of complex HP materials but also sets the stage for accelerated materials discovery in other multifunctional systems.
36 MATERIALS SCIENCE↗
Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression
Quantum tunneling plays a fundamental role in many chemical reactions, particularly proton transfer processes. Ring polymer instanton theory offers a practical framework for computing tunneling rates in complex molecular systems. However, applying the ring polymer instanton method with a potential energy surface generated on-the-fly using electronic structure calculations can be computationally demanding. Here, in this work, we present a new efficient implementation of the ring polymer instanton method by combining the Line Integral Nudged Elastic Band (LI-NEB) approach with Gaussian Process Regression (GPR). We benchmarked this method on prototypical ground-state proton transfer systems, including the benchmark gas-phase hydrogen abstraction reaction H + CH 4 → H 2 + CH 3 , malonaldehyde, and Z-3-amino-propenal (aminopropenal). Our results show that this approach is an order of magnitude faster than traditional instanton algorithms while maintaining excellent agreement with their tunneling rates. This development opens the door to studying proton transfer in larger systems with improved efficiency.
chemical physics↗
Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors
We report an implementation of the McMurchie− Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation for graphical processing units (GPUs) [Asadchev, A.; Valeev, E. F.. J. Chem. Phys. 2024, 160, 244109.], variable-sized batches of shellsets of integrals are evaluated at a time. By optimizing for the floating point instruction throughput rather than minimizing the number of operations, this approach achieves up to 50% of the theoretical hardware peak FP64 performance for many common SIMD-equipped platforms (AVX2, AVX512, NEON), which translates to speedups of up to 30 over the state-of-the-art one-shellset-at-a-time implementation of Obara−Saika-type schemes in Libint for a variety of primitive and contracted integrals. As with our previous work, we rely on the standard C++ programming language such as the std::simd standard library feature to be included in the 2026 ISO C++ standard without any explicit code generation to keep the code base small and portable. The implementation is part of the open source LibintX library freely available at https://github.com/ValeevGroup/libintx.
Basis sets↗
Deep Gaussian process-based cost-aware batch Bayesian optimization for complex materials design campaigns
The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast design spaces with complex response surfaces while judiciously allocating limited evaluation resources. We present a cost-aware, batch Bayesian optimization scheme powered by deep Gaussian process (DGP) surrogates and a heterotopic querying strategy. Our DGP surrogate, formed by stacking GP layers, models complex hierarchical relationships among high-dimensional compositional features and captures correlations across multiple target properties, propagating uncertainty through successive layers. We integrate evaluation cost into an upper-confidence-bound acquisition extension, which, together with heterotopic querying, proposes small batches of candidates in parallel, balancing exploration of under-characterized regions with exploitation of high-mean, low-variance predictions across correlated properties. Applied to refractory high-entropy alloys for high-temperature applications, our framework converges to optimal formulations in fewer iterations with cost-aware queries than conventional GP-based BO, highlighting the value of deep, uncertainty-aware, cost-sensitive strategies in materials campaigns.
36 MATERIALS SCIENCE↗
Gaussian processes for finite size extrapolation of many-body simulations
We employ Gaussian processes to more accurately and efficiently extrapolate many-body simulations to their thermodynamic limit.
Landinez Borda, Edgar Josué↗
Constraints on primordial non-Gaussianity from the cross-correlation of DESI luminous red galaxies and Planck CMB lensing
We use the angular cross-correlation between a luminous red galaxy (LRG) sample from the Dark Energy Spectroscopic Instrument (DESI) Legacy Survey data release DR9 and the Planck cosmic microwave background (CMB) lensing maps to constrain the local primordial non-Gaussianity parameter, f NL , using the scale-dependent galaxy bias effect. The galaxy sample covers approximately 40% of the sky, contains galaxies up to redshift z ∼ 1.4, and is calibrated with the LRG spectra that have been observed for DESI Year 1 (Y1). We apply a nonlinear imaging systematics treatment based on neural networks to remove observational effects that could potentially bias the f NL measurement. Our measurement is performed without blinding, but the full analysis pipeline is tested with simulations including systematics. Using the two-point angular cross-correlation between LRG and CMB lensing only, we find f NL = 39 −38 +40 at the 68% confidence level, and our result is robust in terms of systematics and cosmological assumptions. If we combine this information with the autocorrelation of LRG, applying a scale cut to limit the impact of systematics, we find f NL = 24 −21 +20 at the 68% confidence level. Our results motivate the use of CMB lensing cross-correlations to measure f NL with future datasets, given its stability in terms of observational systematics compared to the angular autocorrelation. Furthermore, performing accurate systematics mitigation is crucially important in order to achieve competitive constraints on f NL from CMB lensing cross-correlation in combination with the tracers’ autocorrelation.
79 ASTRONOMY AND ASTROPHYSICS↗
Effect of likelihood misspecification in Gaussian process-driven autonomous experimentation
In recent years, several groups have designed Autonomous Experiment (AE) models with the aim of using them as an alternative method for neutron scattering scanning. In an AE, Gaussian processes (GPs) are most frequently used due to their interpretability, their non-parametric nature, their universal approximation, and their closed-form predictive distribution. GPs have two key components, namely, the model for the likelihood of a neutron count knowing the underlying dynamic structure factor and the acquisition function. In this paper, we investigate the impact, on the quality of an AE, of the likelihood and acquisition function choices, in energy scans and (Q, ω) ones, with respect to the signal-over-noise ratio. While we hypothesized that the quality of GP predictions would decrease when the normal to Poisson likelihood approximation breaks down at low count rates, we found that the use of the correct Poisson likelihood does not improve the quality of the data collected, as well as yields very poor results in (Q, ω) scans at low count rates. In fact, the best results are obtained with a combination of normal likelihood, including the observation noise, and the change in variance acquisition function. In addition, we find that the performance, or quality of the predictive distribution, is a misleading measure of efficiency, that is, of the quality of the data collected.
Perryman, David Elliott [Inst. Laue-Langevin (ILL)↗
Bayesian Gaussian process inference for neutron spin echo measurement
Neutron spin echo (NSE) spectroscopy provides unique access to microscopic dynamics, but its application is often constrained by low neutron flux, long acquisition times, and significant noise. Here, we present a Bayesian inference approach based on Gaussian process regression (GPR) to reconstruct high-quality spin echo signals from sparse and noisy data by exploiting correlations in reciprocal space. Benchmarks on synthetic datasets and validation with experimental NSE measurements of dendrimers show that GPR suppresses noise, interpolates missing intensity values, and accommodates irregular observations. The method improves accuracy, shortens acquisition times, and enables high-throughput and real-time studies. Beyond NSE, the framework is broadly applicable to other low signal-to-noise ratio scattering techniques, thereby extending the scope of neutron spectroscopy.
Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
Desmearing Bonse–Hart USANS data using Bayesian Gaussian process regression
Ultra-small-angle neutron scattering (USANS) enables access to micrometer-scale structures but is intrinsically affected by strong, anisotropic resolution smearing arising from slit-geometry optics. As a result, recovery of the intrinsic scattering intensity constitutes an ill-posed inverse problem, and commonly used iterative desmearing methods lack rigorous uncertainty quantification. We present a Bayesian desmearing framework for slit-geometry USANS based on Gaussian process regression. In this approach, the scattering intensity is modeled as a smooth random function, and the instrumental point spread function is incorporated explicitly as a forward operator. The resulting formulation yields a closed-form maximum a posteriori solution with well-defined credibility intervals. Computational benchmarks and experimental validation using combined USANS and small-angle neutron scattering (SANS) measurements demonstrate that the framework enables stable desmearing, suppresses experimental noise, and preserves physically meaningful structural features under realistic conditions.
Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
Automated scanning probe microscopy of combinatorial ferroelectric libraries: Gaussian-process-guided exploration and noise-aware experiment planning
Combinatorial materials libraries provide an efficient route for mapping composition–property relationships, but their broader impact depends on rapid, quantitative, and functionally relevant characterization. Scanning Probe Microscopy (SPM), including piezoresponse force microscopy (PFM), offers significant potential for quantitative, functionally relevant combi-library readouts. Here, we implement a fully automated SPM workflow for ferroelectric combinatorial libraries and benchmark Gaussian-process-based Bayesian optimization strategies for autonomous experiment planning. The workflow integrates automated probe motion, contact optimization, imaging, and dual amplitude resonance tracking-PFM spectroscopy, and uses scalarized spectroscopic observables to guide subsequent measurements. Stage motion, probe engagement, in-contact tuning, imaging, spectroscopy, and the choice of the next measurement location all proceed without human input. We demonstrate the approach on Sm-doped BiFeO 3 and Zn x Mg 1−x O libraries. By comparing vanilla Bayesian optimization with a measured-noise variant, we show that explicit treatment of local reproducibility can improve modeling of composition-dependent response when the measured variance is physically meaningful, but can also reduce robustness when variability is dominated by outliers or topographic artifacts. Furthermore, these results establish automated SPM as a bridge between combinatorial synthesis and quantitative functional characterization.
Liu, Yu [University of Tennessee, Knoxville, TN (U↗
Codiscovering graphical structure and functional relationships within data: A Gaussian Process framework for connecting the dots
Most problems within and beyond the scientific domain can be framed into one of the following three levels of complexity of function approximation. Type 1: Approximate an unknown function given input/output data. Type 2: Consider a collection of variables and functions, some of which are unknown, indexed by the nodes and hyperedges of a hypergraph (a generalized graph where edges can connect more than two vertices). Given partial observations of the variables of the hypergraph (satisfying the functional dependencies imposed by its structure), approximate all the unobserved variables and unknown functions. Type 3: Expanding on Type 2, if the hypergraph structure itself is unknown, use partial observations of the variables of the hypergraph to discover its structure and approximate its unknown functions. These hypergraphs offer a natural platform for organizing, communicating, and processing computational knowledge. While most scientific problems can be framed as the data-driven discovery of unknown functions in a computational hypergraph whose structure is known (Type 2), many require the data-driven discovery of the structure (connectivity) of the hypergraph itself (Type 3). We introduce an interpretable Gaussian Process (GP) framework for such (Type 3) problems that does not require randomization of the data, access to or control over its sampling, or sparsity of the unknown functions in a known or learned basis. Its polynomial complexity, which contrasts sharply with the super-exponential complexity of causal inference methods, is enabled by the nonlinear ANOVA capabilities of GPs used as a sensing mechanism.
Science & Technology - Other Topics↗
Local primordial non-Gaussian bias from time evolution
Primordial non-Gaussianity (PNG) is a signature of fundamental physics in the early Universe that is probed by cosmological observations. Here, it is well known that the local type of PNG generates a strong signal in the two-point function of large-scale structure tracers, such as galaxies. This signal, often termed “scale-dependent bias” is a generic feature of modulation of gravitational structure formation by a large-scale mode. It is less well appreciated that the coefficient controlling this signal, b ϕ , is closely connected to the time evolution of the tracer number density. This correspondence between time evolution and local PNG can be simply explained for a universal tracer whose mass function only depends on peak height and, more generally, for nonuniversal tracers in the separate universe picture, which we validate in simulations. We also describe how to recover the bias of tracers subject to a survey selection function and perform a simple demonstration on simulated galaxies. Since the local PNG amplitude in n-point statistics ($f$ NL ) is largely degenerate with the coefficient b ϕ , this proof of concept study demonstrates that Galaxy survey data can allow for more optimal and robust extraction of local PNG information from upcoming surveys.
Sullivan, James M. [University of California, Berk↗
Beyond fragmented dopant dynamics in quantum spin lattices: Robust localization and non-Gaussian diffusion
The motion of dopants in magnetic spin lattices has received tremendous attention for at least four decades due to its connection to high-temperature superconductivity. Despite these efforts, we lack a complete understanding of their behavior, especially out of the equilibrium and at nonzero temperatures. In this paper, we take a significant step towards a much deeper understanding based on state-of-the-art matrix-product-state calculations. In particular, we investigate the nonequilibrium dynamics of a dopant in two-leg 𝑡−𝐽 ladders with antiferromagnetic XXZ spin interactions. In the Ising limit, we find that the dopant is localized for all investigated nonzero temperatures due to an emergent disordered potential, with a localization length controlled by the underlying correlation length of the spin lattice, which increases exponentially with decreasing temperature. The dopant, hereby, only delocalizes asymptotically in the zero temperature limit. This greatly generalizes the localization effect discovered recently in Hilbert space fragmented models [Phys. Rev. Res. 6, 023325 (2024), SciPost Phys. Core 7, 054 (2024)]. In the presence of spin-exchange processes at rate 𝛼, the dopant diffuses with a diffusion coefficient, 𝐷 ℎ , depending nonmonotonically on 𝛼. It initially increases linearly as 𝐷 ℎ ∝ 𝛼 for 𝛼 ≪ 1 before dropping off as 𝛼 −1 for 𝛼 > 1. Moreover, we show that the underlying spin dynamics at infinite temperature behaves qualitatively the same, albeit with important quantitative differences. We substantiate these findings by showing that the dynamics features self-similar scaling behavior, which strongly deviates from the Gaussian behavior of regular diffusion, especially for weak spin exchange. Finally, we show that the diffusion coefficient 𝐷 ℎ follows an Arrhenius relation at high temperatures, whereby it is exponentially suppressed upon cooling.
Anomalous diffusion↗
Refining localtype primordial non-Gaussianity: Sharpened bϕ constraints through bias expansion
Local-type primordial non-Gaussianity (PNG), predicted by many nonminimal models of inflation, creates a scale-dependent contribution to the power spectrum of large-scale structure tracers. Its amplitude is characterized by the product bϕfNLloc, where bϕ is an astrophysical parameter dependent on the properties of the tracer. However, bϕ exhibits significant secondary dependence on halo concentration and other astrophysical properties, which may bias and weaken the constraints on fNLloc. In this work, we demonstrate that incorporating knowledge of the relation between Lagrangian bias parameters and bϕ can significantly enhance PNG constraints. We employ the hybrid effective field theory approach at the field level and a linear regression model to seek a connection between the bias parameters and bϕ for halo and galaxy samples, constructed using the abacussummit simulation suite and mimicking the luminous red galaxies and quasistellar objects of the Dark Energy Spectroscopic Instrument survey. For the fixed-mass halo samples, our full bias model reduces the uncertainty by more than 70%, with most of that improvement coming from b∇, which we find to be an excellent proxy for concentration. For the galaxy samples, our model reduces the uncertainty on bϕ by 80% for all tracers. By adopting Lagrangian-bias informed priors on the parameter bϕ, future analyses can thus constrain fNLloc with less bias and smaller errors.
Hadzhiyska, Boryana↗