This presentation will focus on systems and properties considered hard or intractable with conventional electronic structure methods.In the first part,I will re
We will review the quantum formulation of reactive scattering in simple A+BC abstraction reactions,in particular how both spin-orbit coupling and electronic non
Quasi-classical molecular dynamics calculations using density functional theory have been used to explore whether cycloadditions and related reactions are dynam
Although chemistry is central to very broad material sciences,it is still an empirical science.We know that chemistry is governed by the principle of the quantu
The central electronic structure problem is the description of electron correlations,which are often qualitatively divided into small amplitude high energy(weak