JOSS Papers: Quantum Chemistry

Published Papers

published Published 13 days ago

Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography

C++ C

10.21105/joss.09609

published Published 13 days ago

aiida-aimall: A Python package for automating workflows for AIMAll software

Python

10.21105/joss.08296

published Published 25 days ago

qlass: A Python Package for Variational Quantum Algorithms on Photonic Devices

Jupyter Notebook Python

10.21105/joss.09316

published Published over 1 year ago

State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states

Jupyter Notebook Python

10.21105/joss.06036

published Published about 2 years ago

QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems

Python

10.21105/joss.05472

published Published about 3 years ago

QuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions.

Python Jupyter Notebook

10.21105/joss.04759

published Published over 3 years ago

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

Fortran

10.21105/joss.04040

Displaying 7 papers

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