dft

There are 422 repositories under dft topic.

  • kfrlib/kfr

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

    Language:C++1.6k65180247

  • zh217/torch-dct

    DCT (discrete cosine transform) functions for pytorch

    Language:Python53072169
  • pyiron

    pyiron/pyiron

    pyiron - an integrated development environment (IDE) for computational materials science.

    Language:Jupyter Notebook3341633446

  • paramsen/noise

    Noise is an Android wrapper for kissfft, a FFT implementation written in C.

    Language:Java3148640

  • usnistgov/jarvis

    JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Language:Python2812788118
  • DeepH-pack

    mzjb/DeepH-pack

    Deep neural networks for density functional theory Hamiltonian.

    Language:Python18664742

  • zerothi/sisl

    Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

    Language:Python1731744856

  • romerogroup/pyprocar

    A Python library for electronic structure pre/post-processing

    Language:Python1651710671
  • abacus-develop

    deepmodeling/abacus-develop

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

    Language:C++146111.5k117
  • quacc

    Quantum-Accelerators/quacc

    quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

    Language:Python146538040

  • AIRI-Institute/nablaDFT

    nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

    Language:Python13441113

  • materialsproject/atomate2

    atomate2 is a library of computational materials science workflows

    Language:Python1301215470

  • AUCOHL/Fault

    A complete open-source design-for-testing (DFT) Solution

    Language:Swift11684024
  • doped

    SMTG-Bham/doped

    doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

    Language:Python103162625

  • bisqwit/fft

    A collection of Fast Fourier Transform algorithms implemented in C++20.

    Language:SourcePawn102300

  • OrderN/CONQUEST-release

    Full public release of large scale and linear scaling DFT code CONQUEST

    Language:Fortran961616225

  • pranabdas/espresso

    Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

    Language:Jupyter Notebook961337

  • Chengcheng-Xiao/VASP2WAN90_v2_fix

    An updated version of the VASP2WANNIER90v2 interface

    Language:Fortran8451437

  • mala-project/mala

    Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

    Language:Python791024425

  • peterhinch/micropython-fourier

    Fast Fourier transform in MicroPython's inline ARM assembler.

    Language:Python7512311
  • ShakeNBreak

    SMTG-Bham/ShakeNBreak

    Defect structure-searching employing chemically-guided bond distortions

    Language:Python6941915

  • ChristoferNal/multi-nilm

    Multi-NILM: Multi Label Non Intrusive Load Monitoring

    Language:Python625618

  • mailhexu/TB2J

    a python package for computing magnetic interaction parameters

    Language:Python6182128

  • mileshenrichs/QuiFFT

    Amazingly simple Fourier transform library for Java

    Language:Java613711
  • xcfun

    dftlibs/xcfun

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

    Language:C++57116431

  • ifilot/dftcxx

    C++ based DFT program for educational purposes

    Language:C++52639

  • cndaqiang/DFT-EXERCISES

    DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。

    Language:Shell511123

  • RagnarB83/ash

    ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

    Language:Python51411012

  • aiidateam/aiida-common-workflows

    A repository for the implementation of common workflow interfaces across materials-science codes and plugins

    Language:Python481411431

  • DMFTwDFT-project/DMFTwDFT

    DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

    Language:Fortran482713
  • numgrid

    dftlibs/numgrid

    Numerical integration grid for molecules.

    Language:Rust4774414

  • Eipgen/Neural-Network-Models-for-Chemistry

    A collection of Nerual Network Models for chemistry

    46227

  • LLNL/qball

    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.

    Language:C++45182722

  • patonlab/DBSTEP

    DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

    Language:Python45389
  • pysktb

    santoshkumarradha/pysktb

    Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

    Language:Python44528

  • tjz21/DFT_PIB_Code

    Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

    Language:Jupyter Notebook448