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Search results for high performance computing density functional theory
density-functional-theory
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high-performance-computing
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5 search results found
Dftfe
⭐
91
DFT-FE: Real-space DFT calculations using Finite Elements
Espresso
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77
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Isicle
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49
In silico chemical library engine for high-accuracy chemical property prediction
Ntpoly
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18
A massively parallel library for computing the functions of sparse matrices.
Chase
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9
This repository mirrors the principal Gitlab repository of the Chebyshev Accelerated Subspace iteration Eigensolver. If you want to contribute as developer to this project please contact
[email protected]
.
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