General information:
Name:
Introductory quantum chemistry
Code:
UBPJO-158
Profile of education:
Academic (A)
Lecture language:
English
Semester:
Fall, Spring
Responsible teacher:
prof. dr hab. inż. Koleżyński Andrzej (kolezyn@agh.edu.pl)
Academic teachers:
prof. dr hab. inż. Koleżyński Andrzej (kolezyn@agh.edu.pl)
Module summary

The course is intended for undergraduate students and majors interested in gaining basic knowledge about foundations of modern quantum chemistry and its practical applications.

Description of learning outcomes for module
MLO code Student after module completion has the knowledge/ knows how to/is able to Connections with FLO Method of learning outcomes verification (form of completion)
Social competence
M_K001 Student is prepared to effectively select appropriate methods of computational chemistry as an additional tool in solving common problems met in chemistry and materials science
Skills
M_U001 Student can analyze practical problem he/she is facing from quantum chemical viewpoint, select the appropriate approach to solve it and analyze the results of ab initio calculations carried out for particular system. Examination
Knowledge
M_W001 Student has basic knowledge of fundamentals of quantum mechanics and its most important approximations. Examination
M_W002 Student knows modern methods and tools of quantum chemistry. Examination
FLO matrix in relation to forms of classes
MLO code Student after module completion has the knowledge/ knows how to/is able to Form of classes
Lecture
Audit. classes
Lab. classes
Project classes
Conv. seminar
Seminar classes
Pract. classes
Zaj. terenowe
Zaj. warsztatowe
Others
E-learning
Social competence
M_K001 Student is prepared to effectively select appropriate methods of computational chemistry as an additional tool in solving common problems met in chemistry and materials science + - - - - - - - - - -
Skills
M_U001 Student can analyze practical problem he/she is facing from quantum chemical viewpoint, select the appropriate approach to solve it and analyze the results of ab initio calculations carried out for particular system. + - - - - - - - - - -
Knowledge
M_W001 Student has basic knowledge of fundamentals of quantum mechanics and its most important approximations. + - - - - - - - - - -
M_W002 Student knows modern methods and tools of quantum chemistry. + - - - - - - - - - -
Module content
Lectures:
Topics covered in this course

1) Wave mechanics, wave-particle duality, Heisenberg’s uncertainty principle.
2) Operators, eigenfunctions, eigenvalues, the Dirac  function, Fourier transforms.
3) Wave function space, Dirac notation, Hermitian Operators, eigenvalue problem.
4) Average values, Ehrenfest’s theorem.
5) Particle in a box, particles in “square” potentials.
6) Time evolution of wave functions and wave packets, the harmonic oscillator.
7) Postulates of quantum mechanics.
8) Schrodinger representation of QM.
9) The Hydrogen atom, hydrogen-like ions, multi-electron atoms, the Pauli principle, electron spin, electronic configuration
10) Hartree Fock/SCF method, Gaussian basis sets
11) Post Hartree-Fock methods: Møller-Plesset perturbation theory, Configuration Interaction, Coupled Clusters, Quantum Monte Carlo
12) Application of quantum mechanics to molecules: Born-Oppenheimer approximation
13) Molecular Orbital vs Valence Bond theory
14) Molecular vibrations and rotations
15) Density Functional Theory – Hohenberg-Kohn theorems, Kohn-Sham equations, exchange – correlation potential approximations

Student workload (ECTS credits balance)
Student activity form Student workload
Summary student workload 102 h
Module ECTS credits 4 ECTS
Participation in lectures 30 h
Realization of independently performed tasks 40 h
Examination or Final test 2 h
Contact hours 30 h
Additional information
Method of calculating the final grade:

The final grade is calculated as an weighted average of partial grades: activity during lectures (20%), attendance (10%) and exam results (70%).

Prerequisites and additional requirements:

The course is intended for undergraduate students and majors interested in gaining basic knowledge about foundations of modern quantum chemistry and its practical applications for molecular and (to some extent) periodic systems.

Recommended literature and teaching resources:

1. Ira N. Levine, Quantum Chemistry, (obligatory)
2. Lucjan Piela, “Ideas of Quantum Chemistry”, Second Edition (optional)
3. Martin C.R. Cockett, Graham Doggett, “Maths for Chemists Vol. 1 : Numbers, Functions and Calculus (Tutorial Chemistry Texts)”, (optional)
4. Martin C.R. Cockett, Graham Doggett, “Maths for Chemists Vol 2: Power Series, Complex Numbers and Linear Algebra (Tutorial Chemistry Texts)”, (optional)

Scientific publications of module course instructors related to the topic of the module:

1. A. Koleżyński, “FP-LAPW study of anhydrous cadmium and silver oxalates: electronic structure and electron density topology”, Phys. B, 405 3650–3657 (2010); DOI: 10.1016/j.physb.2010.05.059.
2. J. Leszczyński, A. Koleżyński, K.T. Wojciechowski, “Electronic and transport properties of polycrystalline Ba8Ga15Ge31 type I clathrate prepared by SPS method”, J. Sol. State Chem., 193 114-121 (2012); DOI: 10.1016/j.jssc.2012.03.067.
3. W. Szczypka, P. Jeleń, A. Koleżyński, “Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters”, J. Mol. Struct., 1075 599–604 (2014), DOI: 10.1016/j.molstruc.2014.05.037.
4. A. Koleżyński, P. Nieroda, K. T. Wojciechowski, “Li doped Mg2Si p-type thermoelectric material: theoretical and experimental study”, Comp. Mat. Sci., 100 84–88 (2015), DOI: 10.1016/j.commatsci.2014.11.015.
5. A. Mikuła, M. Król, A. Koleżyński, “The influence of the long-range order on the vibrational spectra of structures based on sodalite cage”, Spectrochim. Acta. A, 144 273–280 (2015), DOI: 10.1016/j.saa.2015.02.073.
6. P. Nieroda, A. Kolezynski, M. Oszajca, J. Milczarek, K. T. Wojciechowski, “Structural and Thermoelectric Properties of Polycrystalline p-Type Mg2-xLixSi”, J. Electronic Mat., 45 3418-3426 (2016), DOI: 10.1007/s11664-016-4486-5.
7. A. Koleżyński, W. Szczypka, “First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates”, J. Electronic Mat., 45 1336–1345 (2016), DOI: 10.1007/s11664-015-4028-6.
8. A. Koleżyński, W. Szczypka, “Towards band gap engineering in skutterudites: The role of X4 rings geometry in CoSb3-RhSb3 system”, J. Alloys Compd., 691 299-307 (2017), DOI: 10.1016/j.jallcom.2016.08.235
9. E. Drożdż, A. Koleżyński, “The structure, electrical properties and chemical stability of porous Nb-doped SrTiO3 – experimental and theoretical studies”, RSC Advances, 7 28898-28908 (2017), DOI: 10.1039/C7RA04205A.
10. J. Leszczyński, W. Szczypka, Ch. Candolfi, A. Dauscher, B. Lenoir, A. Koleżyński, “HPHT synthesis of highly doped InxCo4Sb12 – experimental and theoretical study”, J. Alloys Compd., DOI: 10.1016/j.jallcom.2017.08.194.

Additional information:

During lectures the foundations of quantum mechanics and particular techniques, approximations and applications to question of chemical interest will be covered. In this course, you will learn the basics of how to describe the electronic structure of atoms and molecules and calculate their properties using quantum chemistry methods.