Questions tagged [computational-frameworks]

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

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13
votes
1answer
131 views

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, ...
8
votes
1answer
89 views

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 ...
12
votes
2answers
109 views

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, ...
24
votes
4answers
292 views

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.