Search Results - RepositoryStats

53

271

lgpl-3.0

6

Deep neural networks for density functional theory Hamiltonian.

dft deeph julia physics pytorch hamiltonian equivariant-network ab-initio-simulations density-functional-theory first-principles-calculations

Created 2022-05-13

68 commits to main branch, last one 5 months ago

9

55

mit

4

Tight-binding package written in Julia

tight-binding ab-initio-simulations condensed-matter-physics

Created 2022-06-03

20 commits to main branch, last one about a year ago

28

47

gpl-3.0

7

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

openacc drag-effect opencoarrays coarray-fortran gpu-acceleration thermoelectricity boltzmann-transport charge-conductivity thermal-conductivity ab-initio-simulations phonon-phonon-coupling electron-phonon-coupling

Created 2020-10-01

806 commits to develop branch, last one 17 days ago

4

36

lgpl-3.0

3

Extended DeepH (xDeepH) method for magnetic materials.

dft deeph physics pytorch hamiltonian equivariant-network ab-initio-simulations density-functional-theory first-principles-calculations

Created 2023-02-23

4 commits to main branch, last one about a year ago

7

30

gpl-3.0

6

Quantum Monte Carlo package, TurboRVB

turborvb quantum-monte-carlo electronic-structure ab-initio-simulations

Created 2023-02-03

156 commits to devel branch, last one 19 days ago