JOSS Papers: Quantum chemistry

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3318
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626
published Published about 1 year ago

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

Jupyter Notebook Python
@MartinBeseda
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
@NicoRenaud
10.21105/joss.05472
published Published almost 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
@SYalouz
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
@Evmoerman
10.21105/joss.04040
Displaying 4 papers

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ISSN 2475-9066