density-functional-theory

There are 254 repositories under density-functional-theory topic.

  • nwchemgit/nwchem

    NWChem: Open Source High-Performance Computational Chemistry

    Language:Fortran51742382163
  • DFTK.jl

    JuliaMolSim/DFTK.jl

    Density-functional toolkit

    Language:Julia4481726989

  • JuDFTteam/best-of-atomistic-machine-learning

    🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

    4131022738

  • dftbplus/dftbplus

    DFTB+ general package for performing fast atomistic simulations

    Language:Fortran33720319166
  • DeepH-pack

    mzjb/DeepH-pack

    Deep neural networks for density functional theory Hamiltonian.

    Language:Python25275351

  • abinit/abinit

    The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

    Language:Fortran206227193

  • zerothi/sisl

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

    Language:Python2011748860
  • nablaDFT

    AIRI-Institute/nablaDFT

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

    Language:Python17951717
  • abacus-develop

    deepmodeling/abacus-develop

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

    Language:C++179112.1k138

  • merzlab/QUICK

    QUICK: A GPU-enabled ab intio quantum chemistry software package

    Language:C162814846

  • orest-d/p4vasp

    p4vasp, the VASP Visualization Tool

    Language:C++138123070

  • dftfeDevelopers/dftfe

    DFT-FE: Real-space DFT calculations using Finite Elements

    Language:C++12914537
  • SIRIUS

    electronic-structure/SIRIUS

    Domain specific library for electronic structure calculations

    Language:C++1291711042

  • feos-org/feos

    FeOs - A Framework for Equations of State and Classical Density Functional Theory

    Language:Rust12978425

  • pranabdas/espresso

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

    Language:Jupyter Notebook1191644

  • abinit/abipy

    Open-source library for analyzing the results produced by ABINIT

    Language:Python118157697

  • f-fathurrahman/PWDFT.jl

    Plane wave density functional theory using Julia programming language

    Language:Julia11613723

  • diffqc/dqc

    Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

    Language:Python10831414

  • WMD-group/MacroDensity

    Python package to analyse electron density & electrostatic potential grids

    Language:Python85101645

  • mala-project/mala

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

    Language:Python82929126

  • XanaduAI/GradDFT

    GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

    Language:Python825548

  • dalcorso/pslibrary

    A library of ultrasoft and PAW pseudopotentials

    Language:Shell756421

  • SPARC-X/SPARC

    Simulation Package for Ab-initio Real-space Calculations

    Language:C7393638

  • pipidog/ONCVPSP

    Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

    Language:Python705142

  • Infant83/VASPBERRY

    Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

    Language:Fortran6442130

  • tjz21/DFT_PIB_Code

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

    Language:Jupyter Notebook633010

  • ajz34/Py_xDH

    Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

    Language:Python605314

  • aromanro/PythonCompphys

    Some python workbooks with various topics from Computational Physics

    Language:Jupyter Notebook594011

  • fspiga/qe-gpu

    GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

    Language:Fortran5918022

  • pnnl/isicle

    In silico chemical library engine for high-accuracy chemical property prediction

    Language:Python5892219

  • symmy596/SurfinPy

    Thermodynamic Phase Diagram Generator

    Language:Python526920

  • dalcorso/thermo_pw

    Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

    Language:Fortran5011818
  • QE-SSP

    nguyen-group/QE-SSP

    This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.

    Language:Roff492023

  • QChASM/AaronTools.py

    Python tools for automating routine tasks encountered when running quantum chemistry computations.

    Language:Python454208

  • sail-sg/jax_xc

    Exchange correlation functionals translated from libxc to jax

    Language:Python436162

  • funkymunkycool/Cube-Toolz

    Python tool to manipulate Gaussian cube files

    Language:Python402716