Pavel Pokhilko

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

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 chemical method development. This article reviews the major advances since the previous overview in...

Self-consistent vertex corrected GW with static and dynamic screening using tensor hypercontraction: Assessment of molecular charged excitations

We investigate self-consistent vertex corrections to the GW self-energy for ionization potentials (IPs) and electron affinities (EAs). We benchmark IPs against ΔCCSD(T) references in the G0W0Γ29 and GW100 sets and compare GW100 EAs with EOM-CCSD references. Because many anions ar...