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
| 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 |