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NightOwl's Projects

abinit icon abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

alamode icon alamode

Ab initio simulator for thermal transport and lattice anharmonicity

ca-nac icon ca-nac

Concentric Approximation - Non-adiabatic Coupling

carriercapture.jl icon carriercapture.jl

Package to compute trap-assisted electron and hole capture in semiconducting compounds

cp2k icon cp2k

Quantum chemistry and solid state physics software package

deltaspin icon deltaspin

Self-adaptive spin constraint method based on cDFT, embedd in VASP

dftbplus icon dftbplus

DFTB+ general package for performing fast atomistic simulations

elphbolt icon elphbolt

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

fftw.jl icon fftw.jl

Julia bindings to the FFTW library for fast Fourier transforms

hefei-namd icon hefei-namd

ab-initio nonadiabatic molecular dynamics program

i-pi icon i-pi

i-PI: a universal force engine

julia icon julia

The Julia Programming Language

juliabasics icon juliabasics

The open source version of book `Julia Programming Basics`

kproj icon kproj

KPROJ: A Band Unfolding Program

libint icon libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

mudslide icon mudslide

Python implementation of Tully's Fewest Switches Surface Hopping

nano-qmflows icon nano-qmflows

Package containing several workflows to compute molecular properties for nanomaterials

oncvpsp_lda icon oncvpsp_lda

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

pawpyseed icon pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions

polaronmobility.jl icon polaronmobility.jl

Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaron observables.

pwdft.jl icon pwdft.jl

Plane wave density functional theory using Julia programming language

pygwbse icon pygwbse

python workflow for GW-BSE calculation

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