633 citations · 653 across the 3 of their papers we have counts for
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…
First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(-phenylene vinylene)
Igor Lyskov, Egor Trushin, Ben Q. Baragiola +3
Understanding and controlling exciton transport is a strategic way to enhance the optoelectronic properties of high-performance organic devices. In this article we study triplet ex…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Anion-radical oxygen centers in small (AgO)n clusters: density functional theory predictions
Egor V. Trushin, Igor L. Zilberberg
Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferrom…