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Questions tagged [computational-frameworks]

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

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4 votes
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Algorithm to find phase boundaries

I am looking for an algorithm/library to find phase boundaries as a function of some parameters. E.g. in the Hubbard model, the phase diagram as a function of U and doping hosts metal/insulator ...
Tyler Sterling's user avatar
4 votes
2 answers

Copper FCC structure using ASE (Atomic Simulation Environment) library in python

I want to create a FCC structure using ASE (atomic simulation environment). I have define the all the required parameter correctly but at the time when i add GPAW calculator. The output of the program ...
Akshit Dhillon's user avatar
3 votes
1 answer

Spacing issues about multiple-layer bcc structure

I am trying to make Hartree potential of bcc Tungsten(001). My software is VASP. 5-layer should have 5 bound states. But I don't have them I heard it is a layer-layer spacing issue. I built slab of ...
MathJacky's user avatar
4 votes
0 answers

Benchmarks for optimised Math Libraries across platforms [closed]

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 ...
user avatar
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 ...
Sheldonfrith's user avatar
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 ...
gfdsal's user avatar
  • 373
25 votes
6 answers

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 ...
Wesley's user avatar
  • 1,040
13 votes
1 answer

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, ...
taciteloquence's user avatar
11 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 ...
Nike Dattani - No Free Time's user avatar
13 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, ...
Peter Morgan's user avatar
  • 1,483
27 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.
Peter Morgan's user avatar
  • 1,483