2 papers
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-ph2025
Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings
Xiaoyu Zhang, Tai Wang, Yi Qin Gao +1
We recently proposed a scheme to generalize collinear functionals to the noncollinear regime, termed the multicollinear approach. The resulting noncollinear functionals preserve sp…