3 papers
cond-mat.mtrl-sci2026
Machine-learned exchange-correlation functionals for molecules, solids, and reactive surfaces
Mohamed S. Abdallah, Zhuotao Jin, Boris Kozinsky +1
The application of density functional theory to heterogeneous catalysis is hindered by the shortcomings of conventional density functional approximations. We combine machine learni…
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
Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation
Kyle Bystrom, Timothy C. Berkelbach
We introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory (DFT). By co…