dft

There are 506 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, RISC-V RVV)

    Language:C++1.8k62211262

  • zh217/torch-dct

    DCT (discrete cosine transform) functions for pytorch

    Language:Python63442274
  • pyiron

    pyiron/pyiron

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

    Language:Jupyter Notebook4271633954

  • usnistgov/jarvis

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

    Language:Python3562293132

  • paramsen/noise

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

    Language:Java3368745
  • DeepH-pack

    mzjb/DeepH-pack

    Deep neural networks for density functional theory Hamiltonian.

    Language:Python29866659

  • materialsproject/atomate2

    atomate2 is a library of computational materials science workflows

    Language:Python2496232131
  • 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:Python230443164
  • nablaDFT

    AIRI-Institute/nablaDFT

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

    Language:Python22542224
  • abacus-develop

    deepmodeling/abacus-develop

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

    Language:C++224102.4k145
  • 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:Python220158437

  • zerothi/sisl

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

    Language:Python2161651764

  • romerogroup/pyprocar

    A Python library for electronic structure pre/post-processing

    Language:Python1901716281

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

    A collection of Neural Network Models for chemistry

    1717225

  • AUCOHL/Fault

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

    Language:Swift168104432

  • pranabdas/espresso

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

    Language:Jupyter Notebook1611652

  • molmod/psiflow

    scalable molecular simulation

    Language:Python13735815

  • OrderN/CONQUEST-release

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

    Language:Fortran1161418428

  • bisqwit/fft

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

    Language:SourcePawn115200

  • grimme-lab/g-xtb

    Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

    1106
  • ShakeNBreak

    SMTG-Bham/ShakeNBreak

    Defect structure-searching employing chemically-guided bond distortions

    Language:Python10853023

  • Chengcheng-Xiao/VASP2WAN90_v2_fix

    An updated version of the VASP2WANNIER90v2 interface

    Language:Fortran10341639

  • mala-project/mala

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

    Language:Python97830627

  • 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:Python93312520

  • deepmodeling/DeePTB

    DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

    Language:Python9134424

  • peterhinch/micropython-fourier

    Fast Fourier transform in MicroPython's inline ARM Thumb V7 assembler (STM32, RP2350 etc.).

    Language:Python8810315

  • mailhexu/TB2J

    a python package for computing magnetic interaction parameters

    Language:Python8783135

  • chenggroup/ai2-kit

    A toolkit featured artificial intelligence × ab initio for computational chemistry research.

    Language:Python793316

  • tjz21/DFT_PIB_Code

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

    Language:Jupyter Notebook774011

  • ChristoferNal/multi-nilm

    Multi-NILM: Multi Label Non Intrusive Load Monitoring

    Language:Python714621

  • 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:Shell671126

  • ifilot/dftcxx

    C++ based DFT program for educational purposes

    Language:C++634311

  • mileshenrichs/QuiFFT

    Amazingly simple Fourier transform library for Java

    Language:Java633711
  • xcfun

    dftlibs/xcfun

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

    Language:C++61106432

  • DMFTwDFT-project/DMFTwDFT

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

    Language:Fortran591719

  • SMTG-Bham/easyunfold

    Band structure unfolding made easy!

    Language:Python5852812