5 results found Sort:

mzjb
DeepH-pack mzjb
51
254
lgpl-3.0
7
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 2 months ago
HopTB
HopTB.jl HopTB
8
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
nakib
elphbolt nakib
26
43
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
729 commits to develop branch, last one about a month ago
mzjb
xDeepH mzjb
4
33
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
sissaschool
turborvb sissaschool
7
30
gpl-3.0
7
Quantum Monte Carlo package, TurboRVB
turborvb quantum-monte-carlo electronic-structure ab-initio-simulations
Created 2023-02-03
152 commits to devel branch, last one about a month ago