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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hilbert space multireference coupled cluster tailored by matrix product states

In the past decade, the quantum chemical version of the density matrix renormalization group method has established itself as the method of choice for strongly correlated molecular systems. However, despite its favorable scaling, in practice, it is not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist; in our group, we focused on the tailored coupled cluster (TCC) approach. This method works well in many situations; however, in exactly degenerate cases (with two or more determinants of equal weight), it exhibits a bias toward the reference determinant representing the Fermi vacuum. Although sometimes it is possible to use a compensation scheme to avoid this bias for energy differences, it is certainly a drawback. In order to overcome this bias of the TCC method, we have developed a Hilbert-space multireference version of tailored CC, which can treat several determinants on an equal footing. We have implemented and compared the performance of three Hilbert-space multireference coupled cluster (MRCC) variants—the state universal one and the Brillouin–Wigner and Mukherjee’s state specific ones. We have assessed these approaches on the cyclobutadiene and tetramethyleneethane molecules, which are both diradicals with exactly degenerate determinants at a certain geometry. We have also investigated the sensitivity of the results on the orbital rotation of the highest occupied and lowest unoccupied molecular orbital (HOMO–LUMO) pair, as it is well known that Hilbert-space MRCC methods are not invariant to such transformations.

Chemistry↗
DOE OSTI2024

Site Suitability and Air Pollution Impacts of Composting Infrastructure for California’s Organic Waste Diversion Law

The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic strong coupling, their capabilities are limited, especially in cases where the molecule also features strong electronic correlation. To bridge this gap, we have developed a novel method for cavity QED calculations utilizing the Density Matrix Renormalization Group (DMRG) algorithm in conjunction with the Pauli–Fierz Hamiltonian. Our approach is applied to investigate the effect of the cavity on the S0–S1 transition of n-oligoacenes, with n ranging from 2 to 5, encompassing 22 fully correlated π orbitals in the largest pentacene molecule. Our findings indicate that the influence of the cavity intensifies with larger acenes. Additionally, we demonstrate that, unlike the full determinantal representation, DMRG efficiently optimizes and eliminates excess photonic degrees of freedom, resulting in an asymptotically constant computational cost as the photonic basis increases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Diesel Fuel Consumption in Prominent U.S. Open-Pit Mines: Site-Level Estimates

This report presents a comprehensive framework for estimating diesel fuel consumption and prices at open-pit mines in the United States. The framework includes transparent methods for calculating site-level diesel energy use when direct reporting is unavailable, and a structured confidence evaluation for each method. The framework is demonstrated to estimate current diesel consumption at 21 open-pit mines in the United States. Initial findings support ongoing efforts to strengthen the competitiveness and security of the U.S. industrial base by supporting data-driven supply chain analysis and decision-making, improved transparency in mining sector energy use, and targeted deployment of energy innovation and cost-reduction strategies. Future updates to the dataset—coupled with expanded data transparency and method validation—will help ensure that the findings remain relevant as the sector continues to evolve.

02 PETROLEUM↗
DOE OSTI2022

Absolute measurement of vacuum ultraviolet photon flux in an inductively coupled plasma using a Au thin film

A new method for absolute measurement of the vacuum ultraviolet (VUV) photon flux at the edge of a plasma is described. The light produced by the plasma was allowed to strike a negatively biased, gold-coated copper substrate remote from the plasma. The resulting photoelectron emission current was measured, and the absolute photon flux was then found from the known photoelectron yield of Au. The method was used to quantify the amount of VUV light produced by an Ar/He inductively coupled plasma (ICP). Strong emissions at 104.82 and 106.67 nm, corresponding to the 1s 2 and 1s 4 resonant states of Ar, were observed. The maximum, integrated VUV photon flux measured at the remote location was 3.2 × 10 13 photons/cm 2 s. This was estimated to correspond to a flux of 5 × 10 15 photons/cm 2 s at the edge of the ICP, in the range of reported values under similar conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML

In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the electronic many-body Schrödinger equation. With O(N 3 ) scaling with the number of electrons N, DMC has the potential to be a reference method for larger systems that are not accessible to more traditional methods such as CCSD(T). Assessing the accuracy of DMC for smaller molecules becomes the stepping stone in making the method a reference for larger systems. We show that when coupled with quantum machine learning (QML)-based surrogate methods, the computational burden can be alleviated such that quantum Monte Carlo (QMC) shows clear potential to undergird the formation of high-quality descriptions across chemical space. We discuss three crucial approximations necessary to accomplish this: the fixed-node approximation, universal and accurate references for chemical bond dissociation energies, and scalable minimal amons-set-based QML (AQML) models. Numerical evidence presented includes converged DMC results for over 1000 small organic molecules with up to five heavy atoms used as amons and 50 medium-sized organic molecules with nine heavy atoms to validate the AQML predictions. Finally, numerical evidence collected for Δ-AQML models suggests that already modestly sized QMC training data sets of amons suffice to predict total energies with near chemical accuracy throughout chemical space.

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

A sharp immersed method for 2D flow-body interactions using the vorticity-velocity Navier-Stokes equations

Immersed methods discretize boundary conditions for complex geometries on background Cartesian grids. Here, this makes such methods especially suitable for two-way coupled flow-body problems, where the body mechanics are partially driven by hydrodynamic forces. However, for the vorticity-velocity form of the Navier-Stokes equations, existing immersed geometry discretizations for two-way coupled problems only achieve first order spatial accuracy near solid boundaries. Here we introduce a sharp-interface approach based on the immersed interface method to handle the one- and two-way coupling between an incompressible flow and one or more rigid bodies using the 2D vorticity-velocity Navier-Stokes equations. Our main contributions are three-fold. First, we develop and analyze a moving boundary treatment for sharp immersed methods that can be applied to PDEs with implicitly defined boundary conditions, such as those commonly imposed on the vorticity field. Second, we develop a two-way coupling methodology for the vorticity-velocity Navier-Stokes equations based on control-volume momentum balance that does not require the pressure field. Third, we show through extensive testing and validation that our resulting flow-body solver reaches second-order accuracy for most practical scenarios, and provides significant efficiency benefits compared to a representative first-order approach.

42 ENGINEERING↗
DOE OSTI2022

Real-Time Highly Resolved Spatial-Temporal Vehicle Energy Consumption Estimation Using Machine Learning and Probe Data

Real-time highly resolved spatial-temporal vehicle energy consumption is a key missing dimension in transportation data. Most roadway link-level vehicle energy consumption data are estimated using average annual daily traffic measures derived from the Highway Performance Monitoring System; however, this method does not reflect day-to-day energy consumption fluctuations. As transportation planners and operators are becoming more environmentally attentive, they need accurate real-time link-level vehicle energy consumption data to assess energy and emissions; to incentivize energy-efficient routing; and to estimate energy impact caused by congestion, major events, and severe weather. This paper presents a computational workflow to automate the estimation of time-resolved vehicle energy consumption for each link in a road network of interest using vehicle probe speed and count data in conjunction with machine learning methods in real time. The real-time pipeline can deliver energy estimates within a couple seconds on query to its interface. The proposed method was evaluated on the transportation network of the metropolitan area of Chattanooga, Tennessee. The volume estimation results were validated with ground truth traffic volume data collected in the field. To demonstrate the effectiveness of the proposed method, the energy consumption pipeline was applied to real-world data to quantify road transportation-related energy reduction because of mitigation policies to slow the spread of COVID-19 and to measure energy loss resulting from congestion.

Severino, Joseph↗
DOE OSTI2021

Synchronous and Concurrent Multidomain Computing Method for Cloud Computing Platforms

We present a numerical method for synchronous and concurrent solution of transient elastodynamics problem where the computational domain is divided into subdomains that may reside on separate computational platforms. Here, this work employs the variational multiscale discontinuous Galerkin (VMDG) method to develop interdomain transmission conditions for transient problems. The fine-scale modeling concept leads to variationally consistent coupling terms at the common interfaces. The method admits a large class of time discretization schemes, and decoupling of the solution for each subdomain is achieved by selecting any explicit algorithm. Numerical tests with a manufactured solution problem show optimal convergence rates. The energy history in a free vibration problem is in agreement with that of the solution from a monolithic computational domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Strong coupling constant and quark masses from lattice QCD

In this paper, we review lattice determinations of the charm- and bottom-quark masses and the strong coupling constant obtained by different methods. We explain how effective field theory approaches, such as Non-Relativistic QCD (NRQCD), potential Non-Relativistic QCD (pNRQCD), Heavy Quark Effective Theory (HQET) and Heavy Meson rooted All- Staggered Chiral Perturbation Theory (HMrASχPT) can help in these determinations. After critically reviewing different lattice results we determine lattice world averages for the strong coupling constant, $α_s(M_Z, N_f=5) = 0.11803^{+0.00047}_{–0.00068}$, as well as for the charm-quark mass, $m_c(m_c, N_f=4) = 1.2735(35)$ GeV, and the bottom-quark mass, $m_b(m_b, N_f=5) = 4.188(10)$ GeV. The above

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Tree-based solvers for adaptive mesh refinement code $\scriptsize{FLASH}$ – IV. An X-ray radiation scheme to couple discrete and diffuse X-ray emission sources to the thermochemistry of the interstellar medium

X-ray radiation, in particular radiation between 0.1 and 10 keV, is evident from both point-like sources, such as compact objects and T-Tauri young stellar objects, and extended emission from hot, cooling gas, such as in supernova remnants. The X-ray radiation is absorbed by nearby gas, providing a source of both heating and ionization. While protoplanetary chemistry models now often include X-ray emission from the central young stellar object, simulations of star-forming regions have yet to include X-ray emission coupled to the chemo-dynamical evolution of the gas. We present an extension of the $\scriptsize{TREERAY}$ reverse ray trace algorithm implemented in the flash magnetohydrodynamic code which enables the inclusion of X-ray radiation from 0.1 keV < E γ < 100 keV, dubbed $\scriptsize{XRAYTHESPOT}$. $\scriptsize{XRAYTHESPOT}$ allows for the use of an arbitrary number of bins, minimum and maximum energies, and both temperature-independent and temperature-dependent user-defined cross-sections, along with the ability to include both point and extended diffuse emission and is coupled to the thermochemical evolution. We demonstrate the method with several multibin benchmarks testing the radiation transfer solution and coupling to the thermochemistry. Finally, we show two example star formation science cases for this module: X-ray emission from protostellar accretion irradiating an accretion disc and simulations of molecular clouds with active chemistry, radiation pressure, and protostellar radiation feedback from infrared to X-ray radiation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Energy-conserving coupled trajectory mixed quantum–classical dynamics

The coupled-trajectory mixed quantum–classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from first principles. Furthermore, due to the approximations made, CTMQC does not guarantee energy conservation. We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation, and demonstrate its accuracy on scattering in Tully’s extended coupling region model and photoisomerization in a retinal chromophore model.

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

Overall equilibrium in the coupling of peridynamics and classical continuum mechanics

Coupling peridynamics based computational tools with those using classical continuum mechanics can be very beneficial, because it can provide a means to generate a computational method that combines the efficiency of classical continuum mechanics with the capability to simulate crack propagation, typical of peridynamics. This paper presents an overlooked issue in this type of coupled computational methods: the lack of overall equilibrium. This can be the case even if the coupling strategy satisfies the usual numerical tests involving rigid body motions as well as uniform and linear strain distributions. We focus our investigation on the lack of overall equilibrium in an approach to couple peridynamics and classical continuum mechanics recently proposed by the authors. In our examples, the magnitude of the out-of-balance forces is a fraction of a percent of the applied forces, but it cannot be assumed to be a numerical round-off error. We show analytically and numerically that the main reason for the existence of out-of-balance forces is a lack of balance between the local and nonlocal tractions at the coupling interface. This usually results from the presence of high-order derivatives of displacements in the coupling zone.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Simulator for Hydrologic Unstructured Domains (SHUD v1.0): numerical modeling of watershed hydrology with the finite volume method

Abstract. Hydrologic modeling is an essential strategy for understanding and predicting natural flows, particularly where observations are lacking in either space or time or where complex terrain leads to a disconnect in the characteristic time and space scales of overland and groundwater flow. However, significant difficulties remain for the development of efficient and extensible modeling systems that operate robustly across complex regions. This paper introduces the Simulator for Hydrologic Unstructured Domains (SHUD), an integrated, multiprocess, multiscale, flexible-time-step model, in which hydrologic processes are fully coupled using the finite volume method. SHUD integrates overland flow, snow accumulation/melt, evapotranspiration, subsurface flow, groundwater flow, and river routing, thus allowing physical processes in general watersheds to be realistically captured. SHUD incorporates one-dimensional unsaturated flow, two-dimensional groundwater flow, and a fully connected river channel network with hillslopes supporting overland flow and baseflow. The paper introduces the design of SHUD, from the conceptual and mathematical description of hydrologic processes in a watershed to the model's computational structures. To demonstrate and validate the model performance, we employ three hydrologic experiments: the V-catchment experiment, Vauclin's experiment, and a model study of the Cache Creek Watershed in northern California. Ongoing applications of the SHUD model include hydrologic analyses of hillslope to regional scales (1 m2 to 106 km2), water resource and stormwater management, and interdisciplinary research for questions in limnology, agriculture, geochemistry, geomorphology, water quality, ecology, climate and land-use change. The strength of SHUD is its flexibility as a scientific and resource evaluation tool where modeling and simulation are required.

58 GEOSCIENCES↗
DOE OSTI2020

Large Single Crystals of V 1– x Mo x O 2 from a Two-Step Chemical Vapor Transport Synthesis

This article details the synthesis of single crystals with the chemical formulas V 1-x Mo x O 2 ( 0 ≤ x ≤ 0.6) using the chemical vapor transport method at high temperatures (850 to 950 °C). These compounds are of interest due to the special relationship between their structure and electronic properties. Understanding this relationship will help guide future efforts in designing energy-saving devices. While some of these compounds have been synthesized before, this is the first time their synthesis has been reported for such a wide range of compounds in the form of bulk single crystals. The single crystal form is required for detailed characterization of the compounds. The materials were characterized chemically and structurally in order to validate the precise chemical compositions that were reported. Characterization methods included x-ray diffraction, inductively-coupled plasma atomic emission spectroscopy, and electron dispersive spectroscopy. The synthesis method is tunable, and the introduction of multiple steps both overcome the previous chemical challenges precluding synthesis of high molybdenum content crystals and allow for the creation of larger single crystals that were otherwise possible. The crystals synthesized this way are suitable for specialized measurements for determining the precise physical properties and atomic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Designing strong and tunable magnetoelectric coupling in 2D trilayer heterostructures

Abstract The quest for electric-field control of nanoscale magnetic states such as skyrmions, which would impact the field of spintronics, has led to a challenging search for multiferroic materials or structures with strong magnetoelectric coupling and efficient electric-field control. Here we report a theoretical prediction that such phenomena can be realized in two-dimensional (2D) bilayer FE/PMM and trilayer FE/PMM/FE heterostructures (two-terminal and three-terminal devices), where FE is a 2D ferroelectric and PMM is a polar magnetic metal with strong spin–orbit coupling. Such a PMM has strong Dzyaloshinskii-Moriya interactions (DMI) that can generate skyrmions, while the FE can generate strong magnetoelectric coupling through polarization-polarization interactions. In trilayer heterostructures, contact to the metallic PMM layer enables multiple polarization configurations for electric-field control of skyrmions. We report density-functional-theory calculations for particular material choices that demonstrate the effectiveness of these arrangements, with the key driver being the polarization-polarization interactions between the PMM and FE layers. The present findings provide a method to achieve strong magnetoelectric coupling in the 2D limit and a new perspective for the design of related spintronics.

Materials Science↗
DOE OSTI2022

A coupled DEM-IMB-LBM model for simulating methane hydrate exploitation involving particle dissolution

The coupled discrete element and lattice Boltzmann method using an immersed moving boundary scheme was extended to simulate methane hydrate exploitation involving mass transport and particle dissolution. In this coupled DEM-IMB-LBM model, a new Dirichlet-type thermal boundary condition is extended to simulate moving curved boundaries with constant concentration. A novel periodic boundary including an efficient searching algorithm for particle contact is proposed to reduce the computational cost and boundary effect. So, this model is validated by two numerical examples: a circular particle with concentration convection-diffusion moving in a horizontal channel and mass transport from a cylinder particle in a simple shear flow. The numerical results obtained from the proposed model agree well with previous studies. To further demonstrate the capacity of the proposed model, simulations of methane hydrate exploitation including two formations in marine sediments are carried out. The numerical results indicate that the coupled DEM-IMB-LBM is not only capable of simulating the dissolution of hydrate particles at the grain level, but also recover the sand erosion and migration process in a fundamental perspective during the methane hydrate exploitation process.

42 ENGINEERING↗
DOE OSTI2021

Sharp boundaries for the swampland

We reconsider the problem of bounding higher derivative couplings in consistent weakly coupled gravitational theories, starting from general assumptions about analyticity and Regge growth of the S-matrix. Higher derivative couplings are expected to be of order one in the units of the UV cutoff. Our approach justifies this expectation and allows to prove precise bounds on the order one coefficients. Our main tool are dispersive sum rules for the S-matrix. We overcome the difficulties presented by the graviton pole by measuring couplings at small impact parameter, rather than in the forward limit. We illustrate the method in theories containing a massless scalar coupled to gravity, and in theories with maximal supersymmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Ultrathin film lasing

Technologies are described for methods to fabricate lasers to amplify light. The methods may comprise depositing nanoparticles on a substrate. The length, width, and height of the nanoparticles may be less than 100 nm. The methods may further comprise distributing the nanoparticles on the substrate to produce a film. The nanoparticles in the film may be coupled nanoparticles. The coupled nanoparticles may be in disordered contact with each other within the film. The distribution may be performed such that constructive interference of the light occurs by multiple scattering at the boundaries of the coupled nanoparticles within the film. The methods may comprise exposing the film to a power source.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗