dft-calculations
There are 2 repositories under dft-calculations topic.
doyle-lab-ucla / auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Language:Python 78- Language:C 67
- Language:Python 40
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language:Python 37radi0sus / xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Language:Python 30- Language:MATLAB 28
- Language:JavaScript 21
cmdlab / Hetero2d
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
Language:Python 10- Language:Python 10
jherasdo / FireWorks-Atomate-Tutorial
FireWorks and Atomate Tutorial
Language:Jupyter Notebook 6ObsessiveCompulsiveAudiophile / Excel-DFT-FFT
Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA
Language:VBA 6- Language:Gnuplot 6
caprilesport / gedent
Computational chemistry template-based input generator
Language:Rust 5yangwangmadrid / mbfo
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
robertcdickson / AutoVaspPy
A Python module to facilitate high-throughput VASP calculations
Language:Python 4- ChemParseLanguage:Python 3
harrisonlabollita / w2kgrep
A grep-like command line tool to quickly grab info from Wien2k scf files.
Language:Python 3JayLau123 / Quantum-Chemistry
Use computational chemistry method and HF theory to build a model of atoms and molecules.
Language:Jupyter Notebook 3- Language:Fortran 3
- Language:Python 3
Swati-Verma671 / Computation-of-DFT-using-Radix-2-DIT-FFT-algorithm
Developed a matlab code to compute DFT of given input sequence with DIT-FFT butterfly method.
Language:MATLAB 3- Language:HTML 2
GES-compchem / GES-comp-echem
A python-based engine for computational chemistry calculations
Language:Python 2- Language:Python 2
alexey-krasnov / band_edge_potentials_calculator
Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.
Language:Python 1- Language:Python 1
- Language:Jupyter Notebook 1
hbar-team / SPyCCI
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Language:Python 1icme-ufabc / qeijo
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
Language:Python 1- Language:Python 1
lauragranmar / General-Scripts
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
Language:Python 1pedersor / DFT_exconditions
A library for assessing and analyzing exact constraints in density functional theory (DFT) approximations.
Language:TeX 1- Language:Python 1
- QuantumComputing
Sampa-USP / QuantumComputing
The Sampa group at USP's Institute of Physics studies electronic, structural, magnetic, and transport properties in nanostructured materials, focusing on quantum confinement effects in semiconductor nanowires, carbon and BN nanotubes, metallic wires, and chemically absorbed molecules on metallic surfaces, using ab initio calculations based on DFT.
Language:Jupyter Notebook 1 sedaoturak / ScienceU
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Language:Jupyter Notebook 1- Language:Python 1
