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At least 199 records · Page 11

Sierra/SolidMechanics 5.2 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra / SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.4 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.8 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.10 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

42 ENGINEERING↗

Sierra/SolidMechanics 5.20 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.18 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.16 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.22 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.28 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Triple Excitations in Green’s Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory

Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of describing higher correlation effects. Ideally, such a chosen fragment should contain multiple orbitals responsible for the chemical and physical behavior of the compound. Handling a large number of chosen orbitals presents a very significant challenge for the current generation of solvers used in the physics and chemistry community. Here, we develop a Green’s function coupled cluster singles doubles and triples (GFCCSDT) solver that can be used for a quantitative description in both molecules and solids. This solver allows us to treat orbital spaces that are inaccessible to other accurate solvers. At the same time, GFCCSDT maintains high accuracy of the resulting self-energy. Moreover, in conjunction with the GFCCSD solver, it allows us to test the systematic convergence of computational studies. Developing the CC family of solvers paves the road to fully systematic Green’s function embedding calculations in solids. In this paper, we focus on the investigation of GFCCSDT self-energies for a strongly correlated problem of SrMnO 3 solid. Subsequently, we apply this solver to solid MnO showing that an approximate variant of GFCCSDT is capable of yielding a high accuracy orbital resolved spectral function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ab initio ultrafast spin dynamics in solids

Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering pathways and are capable of nanosecond to millisecond simulation time are urgently needed. We present a first-principles real-time density-matrix approach based on Lindblad dynamics to simulate ultrafast spin dynamics for general solid-state systems. Through the complete first-principles descriptions of pump, probe, and scattering processes including electron-phonon, electron-impurity, and electron-electron scatterings with self-consistent electronic spin-orbit couplings, our method can directly simulate the ultrafast pump-probe measurements for coupled spin and electron dynamics over nanoseconds at any temperatures and doping levels. We first apply this method to a prototypical system GaAs and obtain excellent agreement with experiments. We found that the relative contributions of different scattering mechanisms and phonon modes differ considerably between spin and carrier relaxation processes. In sharp contrast to previous work based on model Hamiltonians, we point out that the electron-electron scattering is negligible at room temperature but becomes dominant at low temperatures for spin relaxation in n-type GaAs. We further examine ultrafast dynamics in novel spin-valleytronic materials: monolayer and bilayer WSe 2 with realistic defects. We find that spin relaxation is highly sensitive to local symmetry and chemical bonds around defects. For the bilayer WSe 2 , we identify the scattering pathways in ultrafast dynamics and determine relevant dynamical properties, essential to its utilization of unique spin-valley-layer locking effects. In conclusion, our work provides a predictive computational platform for spin dynamics in solids, which has potential for designing new materials ideal for spintronics and quantum information technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Sierra/SolidMechanics 4.56 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra / SolidMechanics (Sierra / SM) verication test suite. Most of these tests are run nightly with the Sierra / SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra / SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to conrm that a given code capability is veried or referenced as a compilation of example problems. Additional example problems are provided in the Sierra / SM Example Problems Manual. Note, many other verication tests exist in the Sierra / SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.0 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra / SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra / SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.6 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra / SolidMechanics (Sierra / SM) verfication test suite. Most of these tests are run nightly with the Sierra / SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra / SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verfied or referenced as a compilation of example problems. Additional example problems are provided in the Sierra / SM Example Problems Manual. Note, many other verfication tests exist in the Sierra / SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Initial overview, description, and assessment of the DELFIC atmospheric transport model

We present an overview and description of the atmospheric transport model (ATM) component of the Defense Land Fallout Interpretative Code (DELFIC) and its revision history. In particular, we discuss the hybrid Eulerian-Lagrangian model of the DELFIC diffusive transport module (DTM), its assumptions and constraints, and assess its capability for modeling the transport, dispersion, and deposition of nuclear fallout debris. This hybrid model is an efficient transport model for the wide range of particle sizes found in nuclear fallout debris. Furthermore, we validate the 1979 version of DELFIC using the 1979 test case input and output presented in its documentation. Except for some rounding differences and exposure rate differences from the OPM, the DTM output is in very good agreement with the 1979 results. Overall, the DELFIC DTM provides a reasonable and rapid approximation to the transport and deposition of local nuclear fallout debris.

54 ENVIRONMENTAL SCIENCES↗

Industry Scan of Non-SF6 Gas-Insulated Technologies

Sulfur Hexafluoride (SF 6 ) is a specialty gas with excellent electrical insulation properties which has been used extensively in the power industry. This gas is unfortunately also one of the most potent greenhouse gases known to humanity. A 2014 report by the Intergovernmental Panel on Climate Change found that SF 6 has a global warming potential (GWP) 23,000 times higher than Carbon Dioxide, and has the highest GWP of all gases assessed (Myhre 2013). SF 6 is almost exclusively man-made and is produced for use as an insulator in high voltage electrical equipment. This makes the production and use of SF 6 one of the leading sources of anthropogenic climate change. Since SF 6 recognition as a significant contributor to climate change, most governments and organizations have sought ways to reduce or eliminate their use of this gas. Many utilities have initiated leak monitoring and repair programs which have significantly reduced emissions of this gas into the atmosphere. While leak reduction programs have been effective at reducing emission rates in the developed world, leak rates remain frozen at ~1% annually. However, one of the largest and fastest growing markets for this gas is in the developing world where emissions standards are often lacking (P&S Intelligence. 2023). To fully eliminate the environmental impacts of SF 6 , alternative technology is needed. The ideal replacement would be a technology that can fulfil the same role as SF 6 , at the same cost or cheaper, but without adverse environmental effects. Currently, no technology fits this description, however several promising technologies have begun to enter the market. This report was commissioned by the United States Department of Energy’s Office of Electricity under the Transformer Resilience and Advanced Components (TRAC) program to assess the state of industry adoption and manufacturing capability for SF 6 -free alternative technologies for use at the high-voltage level, and the primary barriers to broader adoption. While this report is tailored to the United States, the findings should be relevant to all stakeholders seeking to reduce SF 6 emissions.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

The PENELOPE Physics Models and Transport Mechanics. Implementation into Geant4

A translation of the PENELOPE physics subroutines to C++, designed as an extension of the GEANT4 toolkit, is presented. The Fortran code system PENELOPE performs Monte Carlo simulation of coupled electron-photon transport in arbitrary materials for a wide energy range, nominally from 50 eV up to 1 GeV. PENELOPE implements the most reliable interaction models that are currently available, limited only by the required generality of the code. In addition, the transport of electrons and positrons is simulated by means of an elaborate class II scheme in which hard interactions (involving deflection angles or energy transfers larger than pre-defined cutoffs) are simulated from the associated restricted differential cross sections. After a brief description of the interaction models adopted for photons and electrons/positrons, we describe the details of the class-II algorithm used for tracking electrons and positrons. The C++ classes are adapted to the specific code structure of GEANT4. They provide a complete description of the interactions and transport mechanics of electrons/positrons and photons in arbitrary materials, which can be activated from the G4ProcessManager to produce simulation results equivalent to those from the original PENELOPE programs. The combined code, named PENG4, benefits from the multi-threading capabilities and advanced geometry and statistical tools of GEANT4.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗