density-functional-theory

There are 28 repositories under density-functional-theory topic.

nwchemgit / nwchem
NWChem: Open Source High-Performance Computational Chemistry
computational-chemistry parallel-computing electronic-structure-calculations molecular-simulation density-functional-theory nwchem chemistry hartree-fock quantum-chemistry
Language:Fortran 491
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 425
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
338
dftbplus / dftbplus
DFTB+ general package for performing fast atomistic simulations
dftb atomistic-simulations quantum-mechanics tight-binding density-functional-theory
Language:Fortran 323
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 202
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 202
zerothi / sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
physics negf geometry density-functional-theory siesta transiesta condensed-matter solid-state-physics solid-state graphene tbtrans wannier90 gulp vasp bigdft tight-binding dft
Language:Python 179
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++ 159
nablaDFT
AIRI-Institute / nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
benchmark machine-learning molecular-modeling quantum-chemistry dataset density-functional-theory dft
Language:Python 154
merzlab / QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
quantum-chemistry hartree-fock density-functional-theory parallel-computing gpu-acceleration computational-chemistry electronic-structure-calculations cuda gpu chemistry
Language:C 153
orest-d / p4vasp
p4vasp, the VASP Visualization Tool
vasp quantum-mechanics density-functional-theory visualization molecular-dynamics physics
Language:C++ 135
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++ 120
dftfeDevelopers / dftfe
DFT-FE: Real-space DFT calculations using Finite Elements
density-functional-theory finite-elements material-science cplusplus high-performance-computing cuda hip
Language:C++ 118
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 112
f-fathurrahman / PWDFT.jl
Plane wave density functional theory using Julia programming language
density-functional-theory planewave-basis pseudopotentials julialang electronic-structure
Language:Julia 111
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 110
diffqc / dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
quantum-chemistry density-functional-theory automatic-differentiation computational-chemistry computational-physics hartree-fock
Language:Python 104
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 104
WMD-group / MacroDensity
Python package to analyse electron density & electrostatic potential grids
electrostatic-potential ionisation-potential workfunction density-functional-theory vasp semiconductor-physics charge-density
Language:Python 82
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 80
dalcorso / pslibrary
A library of ultrasoft and PAW pseudopotentials
pseudopotentials density-functional-theory quantum-espresso
Language:Shell 74
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 71
pipidog / ONCVPSP
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
density-functional-theory quantum-espresso pseudopotentials norm-conversing
Language:Python 68
SPARC-X / SPARC
Simulation Package for Ab-initio Real-space Calculations
easy-install electronic-structure hpc kohn-sham massively-parallel real-space aimd large-scale structural-optimization dft-calculations boundary-conditions finite-difference-method density-functional-theory machine-learned-potential portable
Language:C 68
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 58
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 58
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 58
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 57
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 56
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 54
symmy596 / SurfinPy
Thermodynamic Phase Diagram Generator
density-functional-theory thermodynamic-properties
Language:Python 50
dalcorso / thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
materials-science density-functional-theory quantum-espresso
Language:Fortran 49
sail-sg / jax_xc
Exchange correlation functionals translated from libxc to jax
jax libxc python density-functional-theory
Language:Python 42
funkymunkycool / Cube-Toolz
Python tool to manipulate Gaussian cube files
cube cube-files python atomistic-simulations dft cp2k gaussian electronic-structure density-functional-theory
Language:Python 39
pipidog / DFTtoolbox
A toolbox for quickly build inputs and analyze results of DFT codes
density-functional-theory quantum-espresso abinit elk postprocess toolbox
Language:Python 38
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 38