Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON, RISC-V RVV)

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

C++ based DFT program for educational purposes

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

A free open source cross-platform C++ library for parsing ODB++ Design archives, accessing their data, and building net list product models. Exposed via a REST API packaged inside of a Docker image.

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

PySCF on IPU

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

Density Functional Theory in real space, for atoms, LDA and LSDA

This is a mirror. Please check our main website on gitlab.

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

A library for using machine-learned exchange-correlation functionals for density-functional theory

Combinational ATPG generator based on D-Algorithm

2D DFT and 2D DCT of images

SIMD discrete Fourier transform tests and discussion

Open-source software to post-process Abinit (https://www.abinit.org) data and more ! See qAgate (https://github.com/piti-diablotin/qAgate) for more advanced Graphical User Interface

Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

Qt interface for agate: https://github.com/piti-diablotin/agate

converts a VASP POSCAR to a Quantum ESPRESSO input file