density-functional-theory

There are 31 repositories under density-functional-theory topic.

JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
543
nwchemgit / nwchem
NWChem: Open Source High-Performance Computational Chemistry
chemistry computational-chemistry density-functional-theory electronic-structure-calculations hartree-fock molecular-simulation nwchem parallel-computing quantum-chemistry
Language:Fortran 537
DFTK.jl
JuliaMolSim / DFTK.jl
Density-functional toolkit
electronic-structure density-functional-theory kohn-sham toolkit mathematical-analysis julia plane-wave ab-initio numerical-analysis computational-chemistry materials-science
Language:Julia 469
dftbplus / dftbplus
DFTB+ general package for performing fast atomistic simulations
atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding
Language:Fortran 386
DeepH-pack
mzjb / DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
deeph hamiltonian dft julia pytorch equivariant-network density-functional-theory first-principles-calculations physics ab-initio-simulations
Language:Python 276
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.
ab-initio dfpt kohn-sham mbpt density-functional-theory abinit fortran
Language:Fortran 221
zerothi / sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
bigdft condensed-matter density-functional-theory dft geometry graphene gulp negf physics siesta solid-state solid-state-physics tbtrans tight-binding transiesta vasp wannier90
Language:Python 203
nablaDFT
AIRI-Institute / nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
benchmark dataset density-functional-theory dft machine-learning molecular-modeling quantum-chemistry
Language:Python 202
abacus-develop
deepmodeling / abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
ab-initio density-functional-theory dft electronic-structure
Language:C++ 191
merzlab / QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
chemistry computational-chemistry cuda density-functional-theory electronic-structure-calculations gpu gpu-acceleration hartree-fock parallel-computing quantum-chemistry
Language:C 169
SIRIUS
electronic-structure / SIRIUS
Domain specific library for electronic structure calculations
density-functional-theory electronic-structure-calculations pseudopotential full-potential planewave lapw gpu cuda rocm mpi
Language:C++ 151
orest-d / p4vasp
p4vasp, the VASP Visualization Tool
density-functional-theory molecular-dynamics physics quantum-mechanics vasp visualization
Language:C++ 141
dftfeDevelopers / dftfe
DFT-FE: Real-space DFT calculations using Finite Elements
cplusplus cuda density-functional-theory finite-elements high-performance-computing hip material-science
Language:C++ 137
feos-org / feos
FeOs - A Framework for Equations of State and Classical Density Functional Theory
rust equation-of-state physics thermodynamics thermodynamic-properties thermodynamics-models chemical-engineering python density-functional-theory
Language:Rust 136
pranabdas / espresso
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
quantum-espresso density-functional-theory dft first-principles-calculations tutorial materials-modelling wannier high-performance-computing hpc
Language:Jupyter Notebook 128
abinit / abipy
Open-source library for analyzing the results produced by ABINIT
python abinit density-functional-theory materials-science materials-informatics science physics solid-state-physics
Language:Python 120
f-fathurrahman / PWDFT.jl
Plane wave density functional theory using Julia programming language
density-functional-theory planewave-basis pseudopotentials julialang electronic-structure
Language:Julia 120
diffqc / dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
automatic-differentiation computational-chemistry computational-physics density-functional-theory hartree-fock quantum-chemistry
Language:Python 110
XanaduAI / GradDFT
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
density-functional-theory differentiable-computing flax jax pyscf python quantum-chemistry deep-learning scientific-computing
Language:Python 104
mala-project / mala
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
machine-learning dft density-functional-theory electronic-structure neural-network
Language:Python 90
SPARC-X / SPARC
Simulation Package for Ab-initio Real-space Calculations
aimd boundary-conditions density-functional-theory dft-calculations easy-install electronic-structure finite-difference-method hpc kohn-sham large-scale machine-learned-potential massively-parallel portable real-space structural-optimization
Language:C 89
WMD-group / MacroDensity
Python package to analyse electron density & electrostatic potential grids
charge-density density-functional-theory electrostatic-potential ionisation-potential semiconductor-physics vasp workfunction
Language:Python 87
pipidog / ONCVPSP
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
density-functional-theory quantum-espresso pseudopotentials norm-conversing
Language:Python 80
dalcorso / pslibrary
A library of ultrasoft and PAW pseudopotentials
density-functional-theory pseudopotentials quantum-espresso
Language:Shell 77
Infant83 / VASPBERRY
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
chern-number-calculation vasp circular-dichroism density-functional-theory
Language:Fortran 68
tjz21 / DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
chemistry computational-chemistry density-functional-theory dft educational jupyter jupyter-notebook python quantum-chemistry tutorial
Language:Jupyter Notebook 66
fspiga / qe-gpu
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
density-functional-theory gpu cuda-fortran material-science quantum-espresso plane-waves pgi nvidia qe-gpu gpu-support
Language:Fortran 63
ajz34 / Py_xDH
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
density-functional-theory xdh molecular-property
Language:Python 61
pnnl / isicle
In silico chemical library engine for high-accuracy chemical property prediction
metabolomics standards-free collision-cross-section high-performance-computing computational-chemistry density-functional-theory molecular-dynamics ion-mobility quantum-chemistry chemical-shifts
Language:Python 60
aromanro / PythonCompphys
Some python workbooks with various topics from Computational Physics
computational-physics python python3 numpy matplotlib scipy computational-chemistry computational-science density-functional-theory hartree-fock hartree-fock-methods carr-parrinello physics jupyter-notebook quantum-mechanics quantum
Language:Jupyter Notebook 59
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.
density-functional-theory first-principles-calculations quantum-espresso quantum-espresso-tutorial solid-state-physics wannier90
Language:Roff 57
dalcorso / thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
density-functional-theory materials-science quantum-espresso
Language:Fortran 53
symmy596 / SurfinPy
Thermodynamic Phase Diagram Generator
density-functional-theory thermodynamic-properties
Language:Python 53
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
quantum-chemistry-automation density-functional-theory quantum-chemistry catalysis python computational-chemistry dft dft-calculations steric-parameters sterimol-parameters ir-spectra gaussian orca-quantum-chemistry psi4 thermochemistry quasi-harmonic-approximation compchem vibrational-entropies rrho
Language:Python 48
sail-sg / jax_xc
Exchange correlation functionals translated from libxc to jax
density-functional-theory jax libxc python
Language:Python 45
microsoft / LightAIMD
A lightweight ab initio molecular dynamics simulation program
density-functional-theory hartree-fock molecular-dynamics simulation aimd
Language:C 42