4 papers
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…
Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
Ethan A. Vo, Hung T. Vuong, Zachary K. Goldsmith +7
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reac…
Core binding energies of solids with periodic EOM-CCSD
Ethan A. Vo, Timothy C. Berkelbach
We report the core binding energies of K-edge and L-edge transitions in simple semiconducting and insulating solids using periodic equation-of-motion coupled-cluster theory with si…
Performance of periodic EOM-CCSD for band gaps of inorganic semiconductors and insulators
Ethan A. Vo, Xiao Wang, Timothy C. Berkelbach
We calculate the band gaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the periodic table using periodic equation-of-motion coupled…