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mfherbst / Juliacon Dft WorkshopA mathematical look on density-functional theory and DFTK
ifilot / PypwdftPython-based plane wave density functional theory code for educational purposes
monman53 / 2dfftWebGL2.0 2DFFT interactive live demo playground
rnissel / Pruned DFT S FBMC PythonSimulates 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.
Andrew-S-Rosen / Mof ScreenHigh-throughput DFT of MOFs using ASE/VASP
macrocosm-os / MainframeGeneralized Scientific Compute on BIttensor
aromanro / DFTAtomDensity Functional Theory in real space, for atoms, LDA and LSDA
Ionizing / RsgradA VASP calculation monitor. Written in Rust
H-K-R / CSE3132 Digital Signal Processing LabThis repository will contain necessary signal processing codes in Matlab or Python of my course " Digital Signal Processing (CSE3132) ".
Chung-Research-Group / PACMAN ChargeA fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
ImagingSolution / FourierCSharpC# Fourier Transform (FFT, DFT) Sample Program
iTwin / Unreal Engine 3dft PluginUnreal Engine plugin to render iTwin Platform's 3d digital twins using 3DFT
llnl / InqThis is a mirror. Please check our main website on gitlab.
xatu-code / XatuXatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
xqh19970407 / PhononBenchPhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structures, DFT-level MatterSim phonon calculations, and open-source high-throughput workflows.
MALBECC / LioLinear implementation of DFT calculations (CPU and GPU)
wavefunction91 / ExchCXXExchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
sozykinsa / GUI4dftGUI4dft - first free SIESTA oriented GUI
marykcoe / CDFT PackageA python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an inhomogeneous one-component hard-sphere or truncated Lennard-Jones fluid in contact with a smooth planar surface, smooth solute or confined within a slit with smooth walls. These surfaces and solutes can be hard or feature attractions with the fluid. This package uses Fundamental Measure Theory and supports the Rosenfeld, White-Bear and White-Bear Mark II functionals.
oncvpsp / OncvpspThe official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
