Accessible Open-Source Software Framework for Multi-Scale Modeling
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36 MATERIALS SCIENCE↗
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Results for “theory of computation”
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Intrinsic Bonding and Reactivity of Actinide Clusters Poster
The effect of electronic structure on chemical bonding and reactivity is one of the most important questions in the field of chemistry. Insight into chemical bond formation involving elements that contain f electrons (i.e., the lanthanides and actinides) is critical for solving specific technical challenges, such as development of advanced nuclear fuel cycles and efficient rare earth separations, as well as a broader understanding of bonding across the entire periodic table. The primary technique for studying the fundamentals of lanthanide and actinide bonding is crystallization of metal-ligand compounds followed by structural determination with X-rays and comparison to theory with computational chemistry. While this procedure has yielded significant insights for a wide variety of elements, it is challenging to apply to the heavier trans-uranic actinides such as berkelium and californium because of limited material availability, significant radioactivity, and poorly understood chemical reactivity of these elements. We hypothesize that by forming actinide-ligand clusters in a mass spectrometer and probing their reactivity in the gas-phase, many of the challenges associated with studying the heavier trans-uranic elements can be circumvented. This project will develop a capability to address a wide range of actinide bonding and reactivity phenomena, increasing Idaho National Laboratory’s capability to address fundamental questions at the forefront of heavy element chemical and molecular science.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Contribution of High-Order Rainbows to the Scattering of a Gaussian Laser Beam by a Spherical Particle
I review the theory of the scattering of a Gaussian laser beam by a dielectric spherical particle and give the details for constructing a computer program to implement the theory. Computational results indicate that if the width of the laser beam is much less than the diameter of the particle and if the axis of the beam is incident near the edge of the particle, the fifth-, sixth-, and ninth-order rainbows should be evident in the far-field scattered intensity. I performed an experiment that yielded tentative evidence for the presence of the sixth- order rainbow.
Lock, James A.↗
Iterative algorithms and numerical problems of the theory of plates and shells
Digital computer approach to elasticity theory problems using program based on iterative algorithms
ITERATIVE SOLUTION↗
Coupling computational thermodynamics with density-function-theory based calculations to design L12 precipitates in Fe Ni based alloys
Achieving a high-volume fraction of thermodynamically stable L12-type precipitates that are resistant to coarsening is of great importance for the development of low-cost FeNi based austenitic steels. With the aid of computational thermodynamics, this work designed two model alloys: Fe-37.4Ni-6.1Al-2.9Ti (FNAT) and Fe-45.2Ni-5.9Al-8.5Si (FNAS). Both alloys were designed to contain a similar amount of L1 2 precipitate in Fe-Ni matrix without forming other precipitates. Density-Function-Theory (DFT) calculation was coupled with computational thermodynamics to predict the critical radius at which the precipitates change shape from spherical to cuboidal. The calculation results suggest that critical radius for the FNAT alloy is about two orders of magnitude larger than that for the FeNiAlSi alloy. Phase stability and morphology of the L1 2 precipitates in these two alloys were experimentally investigated through X-ray diffraction, atom probe tomography, and scanning and transmission electron microscopy. The L1 2 precipitates in the FeNiAlSi system were found to be cuboidal and rod shaped, with much larger size than the spherical ones in the FeNiAlTi system, agreeing with the calculation results. This work suggested that coupling computational thermodynamics with DFT calculations can be reliably used to design L1 2 precipitates in FeNi based alloys.
36 MATERIALS SCIENCE↗
Solar wind flow past Venus - Theory and comparisons
Advanced computational procedures are applied to an improved model of solar wind flow past Venus to calculate the locations of the ionopause and bow wave and the properties of the flowing ionosheath plasma in the intervening region. The theoretical method is based on a single-fluid, steady, dissipationless, magneto-hydrodynamic continuum model and is appropriate for the calculation of axisymmetric supersonic, super-Alfvenic solar wind flow past a nonmagnetic planet possessing a sufficiently dense ionosphere to stand off the flowing plasma above the subsolar point and elsewhere. Determination of time histories of plasma and magnetic field properties along an arbitrary spacecraft trajectory and provision for an arbitrary oncoming direction of the interplanetary solar wind have been incorporated in the model. An outline is provided of the underlying theory and computational procedures, and sample comparisons of the results are presented with observations from the Pioneer Venus orbiter.
Spreiter, J. R.↗
Chiral Effective Field Theory and the High-Density Nuclear Equation of State
Born in the aftermath of core-collapse supernovae, neutron stars contain matter under extraordinary conditions of density and temperature that are difficult to reproduce in the laboratory. In recent years, neutron star observations have begun to yield novel insights into the nature of strongly interacting matter in the high-density regime where current theoretical models are challenged. At the same time, chiral effective field theory has developed into a powerful framework to study nuclear matter properties with quantified uncertainties in the moderate-density regime for modeling neutron stars. In this article, we review recent developments in chiral effective field theory and focus on many-body perturbation theory as a computationally efficient tool for calculating the properties of hot and dense nuclear matter. We also demonstrate how effective field theory enables statistically meaningful comparisons among nuclear theory predictions, nuclear experiments, and observational constraints on the nuclear equation of state.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Momentum-Space Probability Density of 6 He in Halo Effective Field Theory
Here, we compute the momentum-space probability density of 6 He at leading order in Halo EFT. In this framework, the 6 He nucleus is treated as a three-body problem with a 4 He core (c) and two valence neutrons (n). This requires the nn and nc t-matrices as well as a cnn force as input in the Faddeev equations. Since the nc t-matrix corresponds to an energy-dependent potential, we consider the consequent modifications to the standard normalization and orthogonality conditions. We find that these are small for momenta within the domain of validity of Halo EFT. In this regime, the 6 He probability density is regulator independent, provided the cutoff is significantly above the EFT breakdown scale.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on the electronic structure are included from the outset. In the current work, we thereby focus on exact two-component methods and demonstrate the accuracy and performance of the software. The module can be used as a stand-alone program requiring a set of molecular orbital coefficients as the starting point, but it is also interfaced to the DIRAC program that can be used to generate these. We therefore also briefly discuss an improvement of the parallel computing aspects of the relativistic self-consistent field algorithm of the DIRAC program.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Anomalies of 4d SpinG theories
Abstract We consider ’t Hooft anomalies of four-dimensional gauge theories whose fermion matter content admits Spin G (4) generalized spin structure, withGeither gauged or a global symmetry. We discuss methods to directly computew 2 ∪w 3 ’t Hooft anomalies involving Stiefel-Whitney classes of gauge and flavor symmetry bundles that such theories can have on non-spin manifolds, e.g.M 4 = ℂℙ 2 . Such anomalies have been discussed for SU(2) gauge theory with adjoint fermions, where they were shown to give an effect that was originally found in the Donaldson-Witten topological twist of$$ \mathcal{N} $$ N = 2 SYM theory. We directly compute these anomalies for a variety of theories, including generalGgauge theories with adjoint fermions, SU(2) gauge theory with fermions in general representations, and Spin(N) gauge theories with fundamental matter. We discuss aspects of matching these and other ’t Hooft anomalies in the IR phase where global symmetries are spontaneously broken, in particular for generalG gauge theory withN f adjoint Weyl fermions. For example, in the case ofN f = 2 we discuss anomaly matching in the IR phase consisting of$$ {h}_{G_{\textrm{gauge}}}^{\vee } $$ h G gauge ∨ copies of a ℂℙ 1 non-linear sigma model, including for thew 2 w 3 anomalies when formulated with$$ {\textrm{Spin}}_{\textrm{SU}{(2)}_{\textrm{global}}}(4) $$ Spin SU 2 global 4 structure.
Physics↗
Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced-density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can enable large-scale calculations on such systems, the quality of the solution is limited by the fact that only a subset of known necessary N-representability constraints can be applied to the 2RDM in practical calculations. Here, we demonstrate that violations of partial three-particle (T1 and T2) N-representability conditions, which can be evaluated with knowledge of only the 2RDM, can serve as physics-based features in a machine-learning (ML) protocol for improving energies from v2RDM calculations that consider only two-particle (PQG) conditions. Proof-of-principle calculations demonstrate that the model yields substantially improved energies, relative to reference values from configuration-interaction-based calculations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The theory of exceedances
Computer program for calculating exceedance and variance probabilities
Rich, N. E.↗
On a peaking approximation in scattering theory.
Cross sections computed for excitation and ionization of atoms and ions by electrons, using peaking approximation to evaluate Coulomb-Born matrix approximation
Kyle, H. L.↗
False-vacuum decay in generalized extended inflation
False-vacuum decay was studied in context of generalized extended inflationary theories, and the bubble nucleation rates was computed for these theories in the limit of G(sub N) yields 0. It was found that the time dependence of the nucleation rate can be exponentially strong through the time dependence of the Jordan-Brans-Dicke field. This can have a pronounced effect on whether extended inflation can be successfully implemented.
Holman, Richard↗
Approximations for Quantitative Feedback Theory Designs
The computational requirements for obtaining the results summarized in the preceding section were very modest and were easily accomplished using computer-aided control system design software. Of special significance is the ability of the PDT to indicate a loop closure sequence for MIMO QFT designs that employ sequential loop closure. Although discussed as part of a 2 x 2 design, the PDT is obviously applicable to designs with a greater number of inputs and system responses.
Henderson, D. K.↗
A theory of supercritical wing sections, with computer programs and examples.
Mathematical methods for the design of supercritical wings, which depend on the numerical solution of the partial differential equations of two-dimensional gas dynamics, are developed. The main contribution is a computer program for the design of shockless transonic airfoils using the hodograph transformation and analytic continuation into the complex domain. The mathematical theory is described, and a manual for users of the programs is provided. Numerical examples are given and computational results are discussed, and the computer programs themselves are listed. The analysis routine can be used to ascertain whether the profiles behave well at off-design conditions, or to smooth coordinates and obtain a desirable shape more quickly when perfectly shockless flow is not essential.
Bauer, F.↗
Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
Bond dissociation enthalpies (BDEs) of organic molecules play a fundamental role in determining chemical reactivity and selectivity. However, BDE computations at sufficiently high levels of quantum mechanical theory require substantial computing resources. In this paper, we develop a machine learning model capable of accurately predicting BDEs for organic molecules in a fraction of a second. We perform automated density functional theory (DFT) calculations at the M06-2X/def2-TZVP level of theory for 42,577 small organic molecules, resulting in 290,664 BDEs. A graph neural network trained on a subset of these results achieves a mean absolute error of 0.58 kcal mol-1 (vs DFT) for BDEs of unseen molecules. We further demonstrate the model on two applications: first, we rapidly and accurately predict major sites of hydrogen abstraction in the metabolism of drug-like molecules, and second, we determine the dominant molecular fragmentation pathways during soot formation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Numerical analysis of stiffened shells of revolution. Volume 2: Users' manual for STAR-02S - shell theory automated for rotational structures - 2 (statics), digital computer program
A procedure for the structural analysis of stiffened shells of revolution is presented. A digital computer program based on the Love-Reissner first order shell theory was developed. The computer program can analyze orthotropic thin shells of revolution, subjected to unsymmetric distributed loading or concentrated line loads, as well as thermal strains. The geometrical shapes of the shells which may be analyzed are described. The shell wall cross section can be a sheet, sandwich, or reinforced sheet or sandwich. General stiffness input options are also available.
Svalbonas, V.↗