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…
cond-mat.mtrl-sci2019
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…