Background: Emergency medical services attend out-of-hospital cardiac arrests all across Australia. Resuscitation by emergency medical services is attempted in nearly half of all cases. However, resuscitation skills can degrade over time without adequate exposure, which negatively impacts patient survival.
View Article and Find Full Text PDFInt J Quantum Chem
January 2025
We consider wavefunctions built from antisymmetrized products of two-electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one-electron wavefunctions (orbitals) (i.e., a Slater determinant).
View Article and Find Full Text PDFPyCI is a free and open-source Python library for setting up and running arbitrary determinant-driven configuration interaction (CI) computations, as well as their generalizations to cases where the coefficients of the determinant are nonlinear functions of optimizable parameters. PyCI also includes functionality for computing the residual correlation energy, along with the ability to compute spin-polarized one- and two-electron (transition) reduced density matrices. PyCI was originally intended to replace the ab initio quantum chemistry functionality in the HORTON library but emerged as a standalone research tool, primarily intended to aid in method development, while maintaining high performance so that it is suitable for practical calculations.
View Article and Find Full Text PDF