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The Wayback Machine - https://web.archive.org/web/20200809210259/https://github.com/topics/dft
Here are
157 public repositories
matching this topic...
Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
DCT (discrete cosine transform) functions for pytorch
Updated
Apr 27, 2020
Python
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
Updated
Aug 8, 2020
Python
A Python library for electronic structure pre/post-processing
Updated
Aug 9, 2020
Python
Scientific Python toolbox for large scale tight-binding and electronic structure calculations (DFT and NEGF analysis)
Updated
Aug 8, 2020
Python
Fast Fourier transform in MicroPython's inline ARM assembler.
Updated
Oct 6, 2019
Python
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
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.
Set of quantum chemistry programs and libraries
Updated
Jun 27, 2019
Fortran
Taking an audio signal (wav) and converting it into a spectrogram. Written in Go programming language.
Python framework for generating and validating pseudo potentials
Updated
Mar 13, 2020
Jupyter Notebook
Amazingly simple Fourier transform library for Java
Updated
Apr 27, 2019
Java
Fixing the VASP2WANNIER90v2 interface
Updated
Aug 3, 2020
Fortran
Numerical integration grid for molecules.
Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.
Updated
Jul 2, 2018
Python
Javascript port of Ooura FFT implementation
Updated
Jul 31, 2020
JavaScript
C++ based DFT program for educational purposes
Python tool to manipulate Gaussian cube files
Updated
Nov 7, 2019
Python
Interatomic potential creating using DFT training data.
Updated
Oct 20, 2019
Python
DENSITY FUNCTIONAL THEORY EXERCISES
Updated
Dec 7, 2018
Shell
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
Updated
Apr 10, 2019
Fortran
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
Updated
Sep 10, 2019
Python
Surface phase diagram generator
Updated
May 12, 2020
Python
A complete Open Source Design for Testing (DFT) Solution
Updated
Aug 3, 2020
Swift
An interface for ELK-Wannier90 calculations
Updated
Mar 2, 2019
Fortran
Open source graphical interface to various DFT/Quantum chemistry codes
Updated
Apr 23, 2020
Python
Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK
Real-time TDDFT for Quantum-Espresso
Updated
Dec 17, 2019
Fortran
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