Questions tagged [computational-frameworks]

Questions related to computational frameworks, aka software packages or libraries. Can be open or closed source.

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Benchmarks for optimised Math Libraries across platforms

Are there any benchmarks of low-level and high-level math operations from different Math libraries on corresponding architectures? Here are a few packages: LAPACK / BLAS + ATLAS (stock version from ...
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5 votes
2 answers

Soil Modelling: Getting accurate Thermal Conductivity values

Context: We perform a lot of CFD (Computational Fluid Dynamics) modelling for our clients (geothermal, construction, general underground engineering, etc) where we have to model temperature flows and ...
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6 votes
1 answer

FireWorks for Workflow management or TensorFlow

In computational material science, we need workflows for optimization surrogate models which requires high computation resources. I am actually concerned with why material science community is using ...
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25 votes
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Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

What are practical concerns for creating a workstation that will likely be expanded in the future to have more workstations/nodes? I am interested in running atomistic and quantum mechanical ...
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13 votes
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Are nuclear ab-initio methods related to materials ab-initio methods?

I just read this synopsis in Physics where scientists used first-principles nuclear physics calculations to predict the stability of 700 isotopes up to iron. I didn't know that this was possible, ...
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9 votes
1 answer

What are the types of DMRG?

The following questions have worked out very well 😊 : What are the types of Quantum Monte Carlo? What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular ...
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12 votes
2 answers

Frameworks for materials modeling at the mesoscopic scale

The mechanical, chemical, and electronic properties of materials change depending on the scale at which we are measuring. Scales typically range from the nano to micro to macro levels. My question is, ...
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26 votes
4 answers

What are the main computational frameworks used in materials modeling?

What are the main computational frameworks used in materials modeling? Software packages can include those designed to run on both classical and quantum devices.
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