European Funds KED - UMK - EU ESF
Academia Copernicana
Contactul. Lwowska 1, 87-100 Toruń
tel.: +48 56 611-44-44
e-mail: academia.copernicana@umk.pl

Breaking the curse of dimension in computational many-body physics and chemistry: simplified and inexpensive Coupled-Cluster-type methods to provide an efficient and robust computational model for the electronic structure of a complex molecular system

Investigator

Title of the project Breaking the curse of dimension in computational many-body physics and chemistry: simplified and inexpensive Coupled-Cluster-type methods to provide an efficient and robust computational model for the electronic structure of a complex molecular system
Primary and secondary scientific disciplines Physics, chemistry
Description of the project In the proposed research project, we verify the thesis if strong and weak electron correlation can be modelled in an efficient and reliable way using the novel combinations of new ideas in quantum chemistry including geminal theory, tailored coupled-cluster method, and density matrix renormalization group algorithm.

Characteristics and main objectives of the research project:

·         objective: an efficient and reliable model of strong and weak electron correlation

·         keywords: geminals, tailored coupled cluster, density matrix renormalization group, actinides, electronic structure theory, equation-of-motion, pCCD, AP1roG, DMRG, CCSD, EOM

The project is conducted in cooperation with Wigner Research Institute, Budapest, Hungary

Principal supervisor: dr hab. Katharina Boguslawski
Subsidiary supervisor: dr Dariusz Kędziera
Foreign scientific advisor: prof. Örs Legeza, PhD