Alternatives and similar repositories for Density-Functional-Theory

Users that are interested in Density-Functional-Theory are comparing it to the libraries listed below

• aromanro / KKR
  Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
  ☆19Updated last year
• mstsuite / MuST
  Multiple Scattering Theory code for first principles calculations
  ☆68Updated 3 weeks ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated 8 months ago
• nmardirossian / PySCF_Tutorial
  ☆30Updated 7 years ago
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆24Updated last year
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆22Updated 5 years ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆23Updated 2 years ago
• nakib / elphbolt
  A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
  ☆53Updated last week
• sedaoturak / Quantum_Espresso_Colab
  This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
  ☆13Updated 2 months ago
• dceresoli / ce-tddft
  Real-time TDDFT for Quantum-Espresso
  ☆24Updated 2 years ago
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆49Updated this week
• tkotani / ecalj
  The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
  ☆31Updated last week
• Andrew-S-Rosen / cbe504
  CBE 504 at Princeton
  ☆16Updated 3 months ago
• kayahans / qmc-dft-python
  Educational code for Density Functional Theory and Quantum Monte Carlo with Python
  ☆20Updated 6 years ago
• aromanro / DFTAtom
  Density Functional Theory in real space, for atoms, LDA and LSDA
  ☆29Updated last year
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆31Updated 3 years ago
• SPARC-X / M-SPARC
  Matlab Simulation Package for Ab-initio Real-space Calculations
  ☆28Updated 8 months ago
• joselado / SolidStatePhysics2024
  Interactive exercises for Solid State Physics course at Aalto University (2024)
  ☆35Updated 4 months ago
• freude / negf
  The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…
  ☆12Updated 6 years ago
• WMD-group / Phonons
  A collection of structures, force constants and phonon data obtained from first-principles calculations
  ☆40Updated 4 years ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 2 years ago
• jjgoings / pyqchem
  Python quantum chemistry (experimental and test routines)
  ☆12Updated 4 years ago
• santoshkumarradha / pysktb
  Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
  ☆53Updated last year
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆34Updated 3 weeks ago
• cmdlab / pyGWBSE
  python workflow for GW-BSE calculation
  ☆28Updated 2 years ago
• west-code-development / West
  WEST code
  ☆23Updated last week
• romerogroup / MechElastic
  A Python library to calculate elastic properties of materials.
  ☆59Updated 2 weeks ago
• jarvist / Julia-Phonons
  Julia codes to play with Phonons
  ☆24Updated 6 years ago
• levilentz / scripts
  General post-processing scripts used for my research
  ☆18Updated 7 years ago
• pipidog / DFTtoolbox
  A toolbox for quickly build inputs and analyze results of DFT codes
  ☆43Updated last year