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14 search results found

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

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

C++ based DFT program for educational purposes

Pyscf Ipu ⭐ 32

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.

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

Dftquantumdot ⭐ 19

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

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

Constant-Q Sliding DFT in C++, Rust and Python

Single file forward and inverse Sliding DFT in C, C++ and Python

Fast Fourier Transform ⭐ 7

A C++ Implementation of Fast Fourier Transform (Project of Digital Signal Processing course)

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

Orbitalperturbation ⭐ 6

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

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

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

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