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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.comp-ph2026
Ab initio quantum embedding at finite temperature with density matrix embedding theory
Laurence Giordano, Y. Stanley Tan, Zhi-Hao Cui +1
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extende…