Advanced Graduate Molecular Quantum Mechanics

astronomy
biology
biotechnology
chemistry
computer science
mathematics
physics

The aim of these classes is to familiarize PhD students with the basic theoretical and computer methods of molecular quantum mechanics. After completing these courses, PhD students should be able to independently perform calculations of the optimal spatial structure, electronic structure and other physicochemical properties of medium-sized (bio)molecular systems and nanosystems.

Blended learning

Mathematical foundations of quantum mechanics.

Born-Oppenheimer approximation and potential energy surface.

From one- and two-electron theories to many-electron theories.

SCF LCAO and Electron Density Functional methods.

Getting acquainted with selected calculations of quantum mechanics and acquiring the ability to perform calculations independently.

Symmetry of molecular systems and classification of electronic states.

Fundamentals of the theory of molecular interactions and classification of types of interactions.

Relationships of quantum microscopic models and models of mesoscopic and macroscopic physics.

Selected problems of quantum biology.

Mathematical, axiomatic foundations of quantum mechanics.

Born-Oppenheimer approximation and potential energy surface.

From one- and two-electron theories to many-electron theories.

Variational SCF LCAO and Electron Density Functional methods.

Methods of taking into account the correlation energy (Configuration Interaction and Moller-Plesset perturbation theory).

Familiarization with selected computational methods of quantum mechanics and acquiring the ability to perform calculations on their own. Getting to know the exemplary computing environment SCIGRESS.

Fundamentals of group theory. Symmetry of molecular systems, classification of electronic states and analysis of transition probabilities.

Fundamentals of the theory of molecular interactions and classification of interaction types: electrostatic, induction (polarization), dispersion and valence repulsion interactions.

Relationships of quantum microscopic models and models of mesoscopic and macroscopic physics. Methods of determination of the free energy differences based on the knowledge of the spectrum of a molecular system.

Selected problems of quantum biology.

1. L. Susskind & A. Friedman, Quantum Mechanics. The Theoretical Minimum., Penguin Books, 2014 (ISBN: 978-0-141-97781-2)

2. Quantum Mechanics Online Course:

https://chem.libretexts.org/Bookshelves/Physical_and_Theoretical_Chemistry_Textbook_Maps/Supplemental_Modules_(Physical_and_Theoretical_Chemistry)/Quantum_Mechanics/

3. B. Lesyng, Notes on "Molecular Quantum Mechanics" provided to students

4. I. N. Levine, Quantum Chemistry, Prentice Hall, 2000, ISBN 0-13-685512-1

5. L. Piela, Ideas of Quantum Chemistry, Elsevier, 2006 (eBook ISBN: 9780080466767)

6. C. Fiolhais, F. Nogueira, M. Marques (Eds.) A Primer to Density Funcional Theory, Lecture Notes in Physics, Springer, Berlin, Heidelberg, New York, 2003 (ISBN 3-540-03082-2)

7. D. S. Schonland, Molecular Symmetry, D. Van Nostrand Compant LTD, Toronto, New York, Princeton, 1965 (Library of Congress Catalog Card No. 65-20161)

8. Quantum computing environment for molecular and material systems SCIGRESS (https://www.fqs.pl/en/chemistry/products/)

After completing the course, students should understand the results of quantum studies of (bio)molecular and material systems published in the literature, as well as independently perform quantum calculations and interpret the results of these calculations for medium-sized molecular and material systems.

Regular solving of tasks and computational problems formulated during the course.

Solving selected practical problems requiring computer calculations during the final exam.

Not required.