dft

There are 18 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)
avx fft simd cpp14 audio dsp dft header-only avx512 digital-signal-processing audio-processing cpp17 fast-fourier-transform discrete-fourier-transform clang cxx cplusplus cplusplus-14 cplusplus-17
Language:C++ 1585
zh217 / torch-dct
DCT (discrete cosine transform) functions for pytorch
dct fft torch pytorch dft fct
Language:Python 515
pyiron
pyiron / pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
pyiron python molecular-dynamics ab-initio development-environment simulation ide ase hdf5 vasp lammps dft
Language:Jupyter Notebook 326
paramsen / noise
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
android android-library computes-fft dft fft java-library kissfft kotlin
Language:Java 313
usnistgov / jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
dft md vasp lammps scikit-learn tensorflow pytorch atomistic-simulations materials-informatics mgi ai quantum-computing
Language:Python 272
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 182
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 168
romerogroup / pyprocar
A Python library for electronic structure pre/post-processing
python vasp abinit band-unfolder fermi-surfaces bandstructure elk dft
Language:Python 163
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++ 138
quacc
Quantum-Accelerators / quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
dft computational-materials-science quantum-chemistry quantum-mechanics database high-throughput workflow python chemistry hpc
Language:Python 137
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 133
materialsproject / atomate2
atomate2 is a library of computational materials science workflows
materials-science high-throughput automation dft vasp
Language:Python 123
AUCOHL / Fault
A complete open-source design-for-testing (DFT) Solution
eda dft verilog verilog-hdl vlsi-cad testing jtag scan-chains atpg fault-simulation stuck-at
Language:Swift 115
bisqwit / fft
A collection of Fast Fourier Transform algorithms implemented in C++20.
dft fft mathematics
Language:SourcePawn 102
OrderN / CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
dft large-scale linear-scaling materials-modelling
Language:Fortran 93
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.
ab-initio computational-chemistry computational-materials-science defect-calculation defect-formation-energy defect-levels defect-thermodynamics defects dft doping fermi-level point-defects pymatgen semiconductors shakenbreak transition-levels vasp
Language:Python 87
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 84
Chengcheng-Xiao / VASP2WAN90_v2_fix
An updated version of the VASP2WANNIER90v2 interface
vasp dft wannier90 patch spinor
Language:Fortran 81
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 76
peterhinch / micropython-fourier
Fast Fourier transform in MicroPython's inline ARM assembler.
assembler dft embedded micropython
Language:Python 73
ShakeNBreak
SMTG-Bham / ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
materials materials-informatics point-defects science computational-chemistry pymatgen python3 symmetry-breaking structure-searching vasp distortions ab-initio dft materials-design semiconductors
Language:Python 67
mailhexu / TB2J
a python package for computing magnetic interaction parameters
dft heisenberg-model siesta wannier90 spin dynamics tight-binding
Language:Python 62
mileshenrichs / QuiFFT
Amazingly simple Fourier transform library for Java
fft dft fourier-transform signal-processing dsp music-analysis java
Language:Java 60
ChristoferNal / multi-nilm
Multi-NILM: Multi Label Non Intrusive Load Monitoring
multi-nilm multi-label sax signal2vec energy-disaggregation nilm time-series-representations blind-source-separation time-series non-intrusive-load-monitoring multi-label-nilm time-series-embedding boss sfa weasel dft 1d-sax paa
Language:Python 59
xcfun
dftlibs / xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
exchange-correlation-functionals automatic-differentiation dft
Language:C++ 55
ifilot / dftcxx
C++ based DFT program for educational purposes
dft electron-density quantum-chemistry
Language:C++ 52
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，使用投影缀加平面波(PAW)的方式描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。
density-functional-theory-exercises dft vasp
Language:Shell 49
aiidateam / aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
common-workflows aiida dft
Language:Python 48
DMFTwDFT-project / DMFTwDFT
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
dft dmft materials-science many-body-physics
Language:Fortran 47
numgrid
dftlibs / numgrid
Numerical integration grid for molecules.
dft grid integration python-interface molecular
Language:Rust 45
LLNL / qball
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
qbox dft tddft mpi cpp c-plus-plus molecular-dynamics simulation
Language:C++ 45
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.
qm quantum mm python dft multiscale qm-mm
Language:Python 45
LCPQ / quantum_package
Set of quantum chemistry programs and libraries
fortran ocaml zmq amazing computational-chemistry quantum quantum-chemistry-programs chemistry wavefunction dft
Language:Fortran 44
patonlab / DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
steric-parameters cclib sterimol-parameters dft molecular-features
Language:Python 44
pysktb
santoshkumarradha / pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
topology condensed physics slater-koster tight-binding hamiltonian electronic-structure band-structure topological-insulator pysktb python topological-insulators pymatgen computational-physics dft electronic-structure-calculations quantum
Language:Python 44
xigh / spectrogram
Taking an audio signal (wav) and converting it into a spectrogram. Written in Go programming language.
fft golang dft spectrogram wav hamming-window pre-emphasis image png
Language:Go 42

dft

kfrlib / kfr

zh217 / torch-dct

pyiron / pyiron

paramsen / noise

usnistgov / jarvis

mzjb / DeepH-pack

zerothi / sisl

romerogroup / pyprocar

deepmodeling / abacus-develop

Quantum-Accelerators / quacc

AIRI-Institute / nablaDFT

materialsproject / atomate2

AUCOHL / Fault

bisqwit / fft

OrderN / CONQUEST-release

SMTG-Bham / doped

pranabdas / espresso

Chengcheng-Xiao / VASP2WAN90_v2_fix

mala-project / mala

peterhinch / micropython-fourier

SMTG-Bham / ShakeNBreak

mailhexu / TB2J

mileshenrichs / QuiFFT

ChristoferNal / multi-nilm

dftlibs / xcfun

ifilot / dftcxx

cndaqiang / DFT-EXERCISES

aiidateam / aiida-common-workflows

DMFTwDFT-project / DMFTwDFT

dftlibs / numgrid

LLNL / qball

RagnarB83 / ash

LCPQ / quantum_package

patonlab / DBSTEP

santoshkumarradha / pysktb

xigh / spectrogram