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12 search results found

QUICK: A GPU-enabled ab intio quantum chemistry software package

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Qe Gipaw ⭐ 28

QE-GIPAW for Quantum-Espresso (official repository)

MultiResolution Chemistry

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

Dftquantumdot ⭐ 19

Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

Density Functional Theory in real space, for atoms, LDA and LSDA

Bicrystal ⭐ 11

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

Open source graphical interface to various DFT/Quantum chemistry codes

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