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DOE OSTI2020

A Random Forest Approach to Identifying Young Stellar Object Candidates in the Lupus Star-forming Region

The identification and characterization of stellar members within a star-forming region are critical to many aspects of star formation, including formalization of the initial mass function, circumstellar disk evolution, and star formation history. Previous surveys of the Lupus star-forming region have identified members through infrared excess and accretion signatures. We use machine learning to identify new candidate members of Lupus based on surveys from two space-based observatories: ESA’s Gaia and NASA’s Spitzer. Astrometric measurements from Gaia's Data Release 2 and astrometric and photometric data from the Infrared Array Camera on the Spitzer Space Telescope, as well as from other surveys, are compiled into a catalog for the random forest (RF) classifier. The RF classifiers are tested to find the best features, membership list, non-membership identification scheme, imputation method, training set class weighting, and method of dealing with class imbalance within the data. We list 27 candidate members of the Lupus star-forming region for spectroscopic follow-up. Most of the candidates lie in Clouds V and VI, where only one confirmed member of Lupus was previously known. These clouds likely represent a slightly older population of star formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

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

Stochastic equation of motion approach to fermionic dissipative dynamics. I. Formalism

In this work, we establish formally exact stochastic equation of motion (SEOM) theory to describe the dissipative dynamics of fermionic open systems. The construction of the SEOM is based on a stochastic decoupling of the dissipative interaction between the system and fermionic environment, and the influence of environmental fluctuations on the reduced system dynamics is characterized by stochastic Grassmann fields. Meanwhile, numerical realization of the time-dependent Grassmann fields has remained a long-standing challenge. To solve this problem, we propose a minimal auxiliary space (MAS) mapping scheme with which the stochastic Grassmann fields are represented by conventional c-number fields along with a set of pseudo-levels. This eventually leads to a numerically feasible MAS-SEOM method. The important properties of the MAS-SEOM are analyzed by making connection to the well-established time-dependent perturbation theory and the hierarchical equations of motion theory. The MAS-SEOM method provides a potentially promising approach for the accurate and efficient simulation of fermionic open systems at ultra-low temperatures.

Han, Lu (ORCID:0000000339002225)↗
DOE OSTI2022

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding quantum mechanical treatment. Methods that account for temperature dependence, such as Mermin–Kohn–Sham finite-temperature density functional theory and free energy density functional theory, are now employed with more regularity and available in many standard code packages. However, approximations from zero-temperature density functional theory are still often used in temperature-dependent simulations using thermally weighted electronic densities as an input to exchange–correlation functional approximations, a practice known to miss temperature-dependent effects in the exchange–correlation free energy of these systems. Here, in this work, the temperature-dependent adiabatic connection is demonstrated and analyzed using a well-known parameterization of the uniform electron gas free energy. Useful tools based on this formalism for analyzing and constraining approximations of the exchange–correlation at zero temperature are leveraged for the finite-temperature case. Inspired by the Lieb–Oxford inequality, which provides a lower bound for the ground-state exchange–correlation energy, bounds for the exchange–correlation at finite temperatures are approximated for various degrees of electronic correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

DP-TwoLevel: two-stage gradient subspace learning for differentially private federated learning

Federated learning (FL) enables collaborative model training across distributed data sources without sharing raw data, but faces fundamental challenges in communication efficiency and privacy. Differentially private (DP) training mitigates information leakage but introduces noise that degrades model performance, especially in high-dimensional settings. We propose DP-TwoLevel, a hierarchical gradient projection method that improves utility under fixed DP constraints by exploiting low-dimensional structure in model updates. Our approach learns a two-level PCA-based representation of gradients and applies DP noise in a reduced-dimensional subspace, thereby lowering the effective noise magnitude while preserving dominant signal components. We evaluate the method across three datasets (MNIST, Fashion-MNIST, CIFAR-10) and three privacy regimes (ϵ∈0.5, 1.0, 2.0). Across nine experimental settings, DP-TwoLevel consistently outperforms DP-FedAvg, achieving an average accuracy improvement of 9.44%, with larger gains observed in lower ϵ(higher-noise) regimes (up to +22.31%). We further analyze scalability across models ranging from 100K to 1.49M parameters and identify a variance-based success criterion: performance remains strong when the projection preserves more than 75% of gradient variance, degrades in a marginal regime (65–75%), and fails below this threshold. Our results demonstrate that structure-aware dimensionality reduction can significantly improve the privacy–utility tradeoff in FL without modifying formal privacy guarantees. We also provide empirical evidence of scaling limitations for global projections and motivate per-layer extensions for larger models.

Kotevska, Olivera [ORNL] (ORCID:0000000316772243)↗
DOE OSTI2016

Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review

This chapter reviews the differential geometry-based solvation and electrolyte transport for biomolecular solvation that have been developed over the past decade. A key component of these methods is the differential geometry of surfaces theory, as applied to the solvent-solute boundary. In these approaches, the solvent-solute boundary is determined by a variational principle that determines the major physical observables of interest, for example, biomolecular surface area, enclosed volume, electrostatic potential, ion density, electron density, etc. Recently, differential geometry theory has been used to define the surfaces that separate the microscopic (solute) domains for biomolecules from the macroscopic (solvent) domains. In these approaches, the microscopic domains are modeled with atomistic or quantum mechanical descriptions, while continuum mechanics models (including fluid mechanics, elastic mechanics, and continuum electrostatics) are applied to the macroscopic domains. This multiphysics description is integrated through an energy functional formalism and the resulting Euler-Lagrange equation is employed to derive a variety of governing partial differential equations for different solvation and transport processes; e.g., the Laplace-Beltrami equation for the solvent-solute interface, Poisson or Poisson-Boltzmann equations for electrostatic potentials, the Nernst-Planck equation for ion densities, and the Kohn-Sham equation for solute electron density. Extensive validation of these models has been carried out over hundreds of molecules, including proteins and ion channels, and the experimental data have been compared in terms of solvation energies, voltage-current curves, and density distributions. We also propose a new quantum model for electrolyte transport.

chemistry↗
DOE OSTI2023

Probability of Initiation in Neutron Transport

We discuss the numerical solution of the nonlinear integro-differential equation for the probability of a divergent neutron chain in a stationary system (i.e., the probability of initiation (POI)). We follow the development described in Bell’s classic paper on the stochastic theory of neutron transport. As noted by Bell, the linearized form of this equation resembles the linear adjoint neutron transport equation. A matrix formalism for the discretized steady state (or forward) neutron equation in slab geometry is first developed and is then used to derive the discrete adjoint equation. A main advantage of this discrete development is that the resulting discrete adjoint equation does not depend upon how the multigroup cross sections for the forward problem are obtained. That is, we derive the discrete adjoint directly from the discrete forward equations rather than discretizing directly the adjoint equation. This also guarantees that the discrete adjoint operator is consistent with the inner product used to define the adjoint operator. We discuss three approaches for the numerical solution of the POI equations, and present numerical results on several test problems. The three solution methods are a simple fixed-point iteration, a second approach that is akin to a nonlinear Power iteration, and a third approach which uses a Newton-Krylov nonlinear solver. We also give sufficient conditions to guarantee the existence and uniqueness of nontrivial solutions to our discrete POI equations when the discrete system is supercritical, and that only the trivial solution exists when the discrete system is subcritical. Our approach is modeled after the analysis presented for the continuous POI equations by Mokhtar-Kharroubi and Jarmouni-Idrissi, and by Pazy and Rabinowitz.

42 ENGINEERING↗
DOE OSTI2011

Probability of Initiation in Neutron Transport

We discuss the numerical solution of the nonlinear integro-differential equation for the probability of a divergent neutron chain in a stationary system (i.e., the probability of initiation (POI)). We follow the development described in Bell’s classic paper on the stochastic theory of neutron transport. As noted by Bell, the linearized form of this equation resembles the linear adjoint neutron transport equation. A matrix formalism for the discretized steady state (or forward) neutron equation in slab geometry is first developed, and is then used to derive the discrete adjoint equation. A main advantage of this discrete development is that the resulting discrete adjoint equation does not depend upon how the multigroup cross sections for the forward problem are obtained. That is, we derive the discrete adjoint directly from the discrete forward equations rather than discretizing directly the adjoint equation. This also guarantees that the discrete adjoint operator is consistent with the inner product used to define the adjoint operator. We discuss three approaches for the numerical solution of the POI equations, and present numerical results on several test problems. The three solution methods are a simple fixed point iteration, a second approach that is akin to a nonlinear Power iteration, and a third approach which uses a Newton-Krylov nonlinear solver. We also give sufficient conditions to guarantee the existence and uniqueness of nontrivial solutions to our discrete POI equations when the discrete system is supercritical, and that only the trivial solution exists when the discrete system is subcritical. Our approach is modelled after the analysis presented for the continuous POI equations by Mokhtar-Kharroubi and Jarmouni-Idrissi [12], and by Pazy and Rabinowitz [14].

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Multi-reward reinforcement learning based development of inter-atomic potential models for silica

Abstract Silica is an abundant and technologically attractive material. Due to the structural complexities of silica polymorphs coupled with subtle differences in Si–O bonding characteristics, the development of accurate models to predict the structure, energetics and properties of silica polymorphs remain challenging. Current models for silica range from computationally efficient Buckingham formalisms (BKS, CHIK, Soules) to reactive (ReaxFF) and more recent machine-learned potentials that are flexible but computationally costly. Here, we introduce an improved formalism and parameterization of BKS model via a multireward reinforcement learning (RL) using an experimental training dataset. Our model concurrently captures the structure, energetics, density, equation of state, and elastic constants of quartz (equilibrium) as well as 20 other metastable silica polymorphs. We also assess its ability in capturing amorphous properties and highlight the limitations of the BKS-type functional forms in simultaneously capturing crystal and amorphous properties. We demonstrate ways to improve model flexibility and introduce a flexible formalism, machine-learned ML-BKS, that outperforms existing empirical models and is on-par with the recently developed 50 to 100 times more expensive Gaussian approximation potential (GAP) in capturing the experimental structure and properties of silica polymorphs and amorphous silica.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Full-sky lensing reconstruction of gradient and curl modes from CMB maps

We present a method of lensing reconstruction on the full sky, by extending the optimal quadratic estimator proposed by Okamoto and Hu (2003) to the case including the curl mode of deflection angle. The curl mode is induced by the vector and tensor metric perturbations, and the reconstruction of the curl mode would be a powerful tool to not only check systematics in the estimated gradient mode but also probe any vector and tensor sources. We find that the gradient and curl modes can be reconstructed separately, thanks to the distinctive feature in the parity symmetry between the gradient and curl modes. We compare our estimator with the flat-sky estimator proposed by Cooray et al (2005). Based on the new formalism, the expected signal-to-noise ratio of the curl mode produced by the primordial gravitational-waves and a specific model of cosmic strings are estimated, and prospects for future observations are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Inflationary spectral tilts as a result of the dilatation symmetry breaking

We derive the spectral indices and their runnings of single inflation models by a new approach. We perform a dilatation transformation to the linear cosmological perturbations and derive a current (non)conservation law. Using it, we construct a dilatation charge and a Ward-Takahashi identity for the two-point correlators, and derive two exact expressions for the tree-level spectral indices. First, we apply the slow roll expansion to one of the exact expressions. We calculate the spectral indices and their runnings up to the second and the third order of slow roll parameters, respectively, with use of the “horizon crossing formalism.” By construction, our results are more rigorous and generic than the previous works. Then, we analyze another exact expression to understand how the perturbations and the slow roll parameters contribute to the spectral indices. By a numerical calculation, we confirm that only the behaviors of the slow roll parameters during a few e-folds around the horizon crossing affect significantly to the values of spectral indices. The analysis in this article indicates that if one cannot use the slow roll parameters, regardless of their values, as the expansion parameters around the horizon crossing, then one can no longer apply the slow roll expansion to the spectral indices, and it is thus necessary to apply the more generic method introduced here.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

WE-A-17A-01: Absorbed Dose Rate-To-Water at the Surface of a Beta-Emitting Planar Ophthalmic Applicator with a Planar, Windowless Extrapolation Chamber

Purpose: Currently there is no primary calibration standard for determining the absorbed dose rate-to-water at the surface of β-emitting concave ophthalmic applicators and plaques. Machining tolerances involved in the design of concave window extrapolation chambers are a limiting factor for development of such a standard. Use of a windowless extrapolation chamber avoids these window-machining tolerance issues. As a windowless extrapolation chamber has never been attempted, this work focuses on proof of principle measurements with a planar, windowless extrapolation chamber to verify the accuracy in comparison to initial calibration, which could be extended to the design of a hemispherical, windowless extrapolation chamber. Methods: The window of an extrapolation chamber defines the electrical field, aids in aligning the source parallel to the collector-guard assembly, and decreases the backscatter due to attenuation of lower electron energy. To create a uniform and parallel electric field in this research, the source was made common to the collector-guard assembly. A precise positioning protocol was designed to enhance the parallelism of the source and collector-guard assembly. Additionally, MCNP5 was used to determine a backscatter correction factor to apply to the calibration. With these issues addressed, the absorbed dose rate-to-water of a Tracerlab 90Sr planar ophthalmic applicator was determined using National Institute of Standards and Technology's (NIST) calibration formalism, and the results of five trials with this source were compared to measurements at NIST with a traditional extrapolation chamber. Results: The absorbed dose rate-to-water of the planar applicator was determined to be 0.473 Gy/s ±0.6%. Comparing these results to NIST's determination of 0.474 Gy/s yields a −0.6% difference. Conclusion: The feasibility of a planar, windowless extrapolation chamber has been demonstrated. A similar principle will be applied to developing a primary calibration standard for concave applicators and plaques. This research is funded by the customers of the University of Wisconsin Accredited Dosimetry Calibration Laboratory.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

Diffractive, inelastic and total cross sections in high energy pp, pA and γ*A reactions with the dipole formalism

The Lund Monte Carlo model DIPSY has recently been extended to ions to study elastic, inelastic and diffractive processes in high energy collisions between electrons, protons and nuclei. In this BFKL-based dipole formalism of parton interactions fluctuations are naturally included and adding them to the pomeron ladder substantially determine the diffractive excitation cross sections of the processes. Starting from √(s{sub NN})=200 GeV and √(s{sub γ*N})=100 GeV we provide results for pp, pA and γ*A total, inelastic and diffractive cross sections that are shown and discussed in case of pp, pO, pCu, pPb and γ*Au reactions. We find good agreement with pp and pPb data. We find that the diffractive cross sections are relatively small compared to the total ones but with increasing collision energies they grow faster than the elastic or the inelastic ones. We make a comparison to calculations obtained by the more conventional method of the Glauber Model MC, too.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Sequential double excitations from linear-response time-dependent density functional theory

Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.

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

Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction

One means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green’s function formalism. This description relies on interpreting solutions to the Kohn–Sham (KS) equations used to solve the DFT problem as quasiparticle (QP) states. Many practical DFT implementations suffer from electron self-interaction errors and an inability to treat charge image potentials for molecules near metal surfaces. For MTJs, the overall effect of these errors is typically manifested as an overestimation of electronic currents. Correcting KS energies for self-interaction and image potential errors results in MTJ current–voltage characteristics in close agreement with measured currents. An alternative transport approach foregoes a QP picture and solves for a many-electron wavefunction on the MTJ subject to open system boundary conditions. It is demonstrated that this many-electron method provides similar results to the corrected QP picture for electronic current. The analysis of these two distinct approaches is related through corrections to a junction’s electronic structure beyond the KS energies for the case of a benzene diamine molecule bonded between two gold electrodes.

Szepieniec, Mark S.↗
DOE OSTI2012

Oxide Melt Solution Calorimetry of Fe2+ -bearing Oxides and Application to the Magnetite - Maghemite (Fe3O4-Fe8/3O4) system

A consistent methodology for obtaining enthalpy of formation of Fe{sup 2+}-containing binary and multicomponent oxides using high temperature oxide melt solution calorimetry has been developed. The enthalpies of wuestite (FeO) and magnetite (Fe{sub 3}O{sub 4}) oxidation to hematite (Fe{sub 2}O{sub 3}) were measured using oxidative drop solution calorimetry in which the final product is dissolved ferric oxide. Two methods were applied: drop solution calorimetry at 1073 K in lead borate solvent and at 973 K in sodium molybdate, each under both oxygen flowing over and bubbling through the solvent, giving consistent results in agreement with literature values. The enthalpies of formation of all three iron oxides from the elements were obtained using a thermodynamic cycle involving the directly measured oxidative dissolution enthalpy of iron metal in sodium molybdate at 973 K and gave excellent consistency with literature data. The methodology was then applied to the magnetite - maghemite system. The enthalpy of mixing of the Fe{sub 3}O{sub 4}-Fe{sub 8/3}O{sub 4} spinel solid solution is exothermic and, 2 represented by a subregular (Margules) formalism, {Delta}H{sub mix} = x(1-x)(-63.36 {+-} 8.60(1-x) + 17.65 {+-} 6.40x) kJ/mol, where x is the mole fraction of magnetite. The entropies of mixing of the solid solution were calculated for different assumptions about the distribution of cations, charges, and vacancies in these defect spinels. The different models lead to only small differences in the entropy of mixing. Calculated free energies of mixing show no evidence for a solvus in the magnetite - maghemite system.

58 GEOSCIENCES↗
DOE OSTI2012

A DFT+U study of structure and reducibility of CenO 2n-x (n≤4, 0≤x≤n) nanoclusters

Equilibrium structures, stability and reducibility of Ce n O 2n-x (n=1,4, x=0~4) nanoclusters have been studied using first principles DFT+U method. The planar rhombus Ce 2 O 2 structure is found to be the building block for the most stable Ce{sub n}O 2n-x clusters. The normalized binding energy of the cluster decreases linearly with increasing cluster size. The most stable stoichiometric Ce n O 2n-x clusters are electronically in closed-shell configuration (singlet), while the non-stoichiometric Ce n O 2n-x clusters are in a high spin state (triplet or quintet). The reduction energy, i.e., the energy required to remove an oxygen atom from a cluster, increases with the size and the extent of reduction. On the other hand, per electron based reduction energy for the cluster to reach the same formal oxidation state is independent of the cluster size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

SU-E-T-68: Clinical Implementation of Total Skin Electron Beam Therapy: A New- York Presbyterian Hospital Experience

Purpose: Total skin electron beam therapy (TSET) is used in the treatment of rare skin diseases such as mycosis fungoides, the most common type of cutaneous T-cell lymphoma. We report our experience with clinical implementation of TSET. Methods: A modified six-dual-field irradiation technique was chosen to deliver TSET. A Varian Trilogy linear accelerator with a nominal 6 MeV beam using high dose rate total skin electron mode (HDTSe) was employed. The recommendations of AAPM task group report 23 were followed for the commissioning. An acrylic plate (energy degrader) of 3.2 mm depth was mounted on the HDTSe applicator. The nominal source to skin distance was set at 450 cm. The optimum tilt angle of the gantry was determined using NACP-02 ionization chamber embedded in certified therapy grade solid water. Percent depth dose measurements were performed using ionization chamber and radiochromic films embedded in solid water and anthropomorphic phantom. For absolute dose measurements, TG-51 formalism was employed. The dose distribution on the entire skin was measured by irradiating the anthropomorphic phantom, with TLDs attached, mimicking the real treatment. Results: The 3.2 mm acrylic plate mounted on the HDTSe applicator degraded the energy of the electron beam to 4.1 MeV in the treatment plane, located at an SSD of 450 cm. The optimum tilt angle was found to be ±20°. A single-dual field had a longitudinal uniformity, measured at a depth of dose maximum, of ±7% over a length of about 200 cm. For the entire treatment the multiplication factor was found to be 2.86. On the surface of the phantom, the dose varied from 108% to 93% of the prescription dose. Conclusion: We have successfully commissioned TSET meeting the guidelines of the TG report 23, and treated our first patient on February 25, 2014.

07 ISOTOPE AND RADIATION SOURCES↗