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In plane-wave implementations of DFT and GW/ BSE the core electrons are replaced by pseudo- potentials. The present report is a result of the NSF-supported workshop Scientific Workflows for Scattering Science held at Caltech in January 2013 1. The code modules for a virtual RIXS beamline thus consist of the following Page 9 modeling scattering phonon measurements. 21. BSE is equivalent to time dependent DFT TDDFT in the electronic process it describes. BSE has been shown to be more reliable...
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How to fill out workflows for computational scattering

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Start by understanding the purpose of the workflow for computational scattering.
02
Identify the steps involved in the scattering simulation process.
03
Create a clear and detailed outline of the workflow, including all the necessary inputs, parameters, and outputs.
04
Specify the computational tools and software required for each step of the workflow.
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Implement the necessary algorithms and equations for accurate scattering calculations.
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Test the workflow with sample data to ensure its functionality and correctness.
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Document the workflow, including any assumptions made or limitations encountered.
08
Optimize the workflow for performance and efficiency, if necessary.
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Once the workflow is fully developed and tested, it can be used for various computational scattering applications.

Who needs workflows for computational scattering?

01
Researchers and scientists working in the field of computational scattering
02
Engineers involved in designing and analyzing scattering systems
03
Academic institutions conducting research in scattering phenomena
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Industries utilizing scattering simulations for product development and optimization
05
Government agencies and organizations studying scattering effects for various applications
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Anyone interested in understanding and exploring scattering phenomena through computational methods
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Workflows for computational scattering are step-by-step processes designed to analyze and simulate the scattering behavior of particles, typically in the field of physics.
Researchers, scientists, and professionals working in the field of computational scattering are required to file workflows for their projects.
Workflows for computational scattering are typically filled out by documenting the steps taken in the simulation process, including input parameters, software used, and analysis results.
The purpose of workflows for computational scattering is to ensure transparency, reproducibility, and accuracy in the simulation and analysis of scattering phenomena.
Information such as simulation parameters, software versions, input data, results, and any assumptions made during the analysis must be reported on workflows for computational scattering.
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2013 2011 california washington workflows dft uq phonon workflow sixns excitations gw rixs quantification inelastic optimization marom caltech microstructure phonons beamline initio nsf bse fultz rollett duxbury implementations argonne experimentalists hp

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