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physics.chem-ph2026
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
physics.chem-ph2020★ 7 cited
Correlation-Driven Phenomena in Periodic Molecular Systems from Variational Two-electron Reduced Density Matrix Theory
Simon Ewing, David A. Mazziotti
Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they…