Coupled clusters tailored by matrix product state wave functions
| Thesis title in Czech: | Vývoj nových kvantově-chemických metod pro silně korelované systémy |
|---|---|
| Thesis title in English: | Coupled clusters tailored by matrix product state wave functions |
| Key words: | spřažené klastry|renormalizační grupa matice hustoty|silně korelované systémy|párové přirozené orbitaly |
| English key words: | coupled clusters|density matrix renormalization group|strong correlation|pair natural orbitals |
| Academic year of topic announcement: | 2015/2016 |
| Thesis type: | dissertation |
| Thesis language: | angličtina |
| Department: | Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i. (32-UFCHAV) |
| Supervisor: | prof. Jiří Pittner, DSc., Dr. rer. nat. |
| Author: | hidden - assigned and confirmed by the Study Dept. |
| Date of registration: | 25.09.2015 |
| Date of assignment: | 25.09.2015 |
| Confirmed by Study dept. on: | 02.10.2015 |
| Date and time of defence: | 30.03.2021 14:00 |
| Date of electronic submission: | 09.12.2020 |
| Date of submission of printed version: | 11.12.2020 |
| Date of proceeded defence: | 30.03.2021 |
| Opponents: | prof. RNDr. Jozef Noga, DrSc. |
| doc. Ing. Pavel Soldán, Dr. | |
| Advisors: | RNDr. Mgr. Libor Veis, Ph.D. |
| Guidelines |
| Bude upřesněno |
| References |
| [1] A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Dover Publications, 1996.
[2] T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic-Structure Theory. Wiley, 2000. [3] S. Szalay, M. Pfeffer, V. Murg, G. Barcza, F. Verstraete, R. Schneider, and Ors. Legeza, arXiv 1412.5829 (2014). |
| Preliminary scope of work in English |
| The main aim of this project is development and implementation of novel computational methods suitable for description of strongly correlated (multireference) molecular systems. This is indeed a problem of high importance in chemistry as strongly correlated molecular species, whose electronic structure description is generally considered as difficult, commonly appear e.g. as bond-breaking-reaction intermediates.
Methods investigated in this project will be based on the denisty matrix renormalization group (DMRG) method and/or its multidimensional generalization – tree tensor network states (TTNs), which allow for efficient treatment of underlying orbital entanglement. All of the methods developed during this project will be tested on challenging quantum chemical problems, where large active spaces are necessary for accurate enough electronic structure description. Highly motivated students with strong background in quantum chemistry/physics and programming skills are welcome to apply for this project. |