Seminarium Wydziału Fizyki Technicznej i Matematyki Stosowanej | FTiMS - Politechnika Gdańska

dr hab. Katharina Boguslawski, prof. UMK

wygłosi wykład "Is simpler better? Alternative wave function approaches for molecular modeling”

Abstrakt:

Quantum-mechanical modeling can assist experimental studies in efficiently devising novel compounds with desired properties. However, the computational models are also difficult primarily because conventional highly-accurate quantum chemistry approaches are technically limited to small—and to some extent rather simplified—model compounds and demand user control on an expert level. Thus, innovative new electronic structure tools are desirable that do not suffer from the technical bottlenecks and shortcomings of conventional machineries and that open up new frontiers for ab initio computational chemistry. To this end, we will discuss alternative wave-function-based approaches that represent computationally inexpensive, robust, and black-box-like electronic structure methods. Specifically, we will focus on electron-pair theories, where two-electron functions are the fundamental building blocks of the electronic wave function, and how they can be extended to obtain a balanced description of static/ nondynamic and dynamic correlation. Furthermore, we will scrutinize their performance to describe the electronic structures of both closed- and open-shell molecules in electronic ground and excited states.