1. Knowledge and understanding: at the end of the course the student will get the knowledge and understanding about the most important theories used in quantum chemistry. More specifically, the student will be able to understand the significance and the limits of typical methods for the electronic structure, such as ab-initio as well as DFT.
2. Applying knowledge and understanding: at the end of the course the student will be able to apply the knowledges acquired in point 1 to run calculations for the description of electronic structure using ad-initio and DFT methods in order to solve chemical problems.
3. making judgements: at the end of the course the student will acquire a critical ability, mastering the strengths and weakness of the most important theoretical and computational models for chemistry. The student will be autonomous, by employing all the quantum chemistry formalisms described during the course to solve chemical problems using logical procedures.
4. Communication skills: at the end of the course the student will be able to expose clearly all the concepts acquire in point 1.
5. Learning skills. at the end of the course the student will be able to learn more details about the treated arguments autonomously, by using books, specific bibliography and standard computational software.

The students attending to this course are expected to be familiar with basics of mathematical analysis (derivatives and integrals) and linear algebra. Furthermore they are expected to know the fundamentals of quantum mechanics and the basics of molecular quantum mechanics.

Linear algebra. Variational theorem. Hartree Fock (HF) approximation. Post HF methods. Density Functional Theory (DFT).

1) A. Szabo and N. Ostlund, "Modern Quantum
Chemistry", Macmillan Publishing No., Inc. 1982, New
York
2) R. G. Parr and W. Yang, "Density-Functional Theory of
Atoms and Molecules", Oxford University Press, 1989,
New York.
3) R. McWeeny, "Methods of Molecular Quantum
Mechanics", Academic Press, London, 1989.

Linear algebra. Basis transormation and transformation matrix. Diagonalization. Variational and separation theorem. Constrained minimization. Spin orbitals and Slater determinants. Exchange correlation and Fermi hole. Hartree Fock approximation. Hartree Fock limit. Configurations Interaction (CI). Correlation energy. Two-electron integrals. Slater rules. Derivation of the Hartree-Fock equations. Coulomb and exchange operator. Koopmans Theorem. Relaxation. Brillouin theorem. Roothaan equations. Density matrix. Unrestricted Hartree Fock and Pople-Nesbet equations. Computational details about Hartree Fock method. Molecular properties. Population analysis. Dissociation problem. Density Functional Theory (DFT). Correlated perturbative methods (MP2).

The course consists of frontal lectures and exercises relative to the main arguments. Practical computer exercises will be also performed.

The course will be given in presence. The lectures will be recorded, in case the University will decide accordingly.

To verify the acquirement of the concepts an oral exam will be organized, whose goal is to verify the acquisition of the quantum chemistry more important formalisms: Hartree Fock approximation, Density Functional Theory and electron correlation problems. The exam consists in the discussion of three arguments chosen among the topics treated during the lectures. The assessment, expressed in thirties, will take into account the knowledge level, the depth level as well as the exposition quality.The evaluation grid adopted is as follows:
- Excellent (30 - 30 cum laude): excellent knowledge of the topics, excellent command of language,
excellent analytical ability.
- Very good (27 - 29): good knowledge of the topics, notable fluency in language,
good analytical ability.
- Good (24-26): good knowledge of the main topics, fair command of language; he/she
student shows adequate analytical ability.
- Satisfactory (21-23): the student does not show full mastery of the topics
principals of teaching, despite possessing the fundamental knowledge; show anyway
satisfactory language skills and sufficient analytical ability.
- Sufficient (18-20): minimal knowledge of the main topics of teaching and
technical language, limited analytical ability.
- Insufficient: the student does not have acceptable knowledge of the contents of the
different topics of the program.

This course explores topics closely related to one or more goals of the United Nations 2030 Agenda for Sustainable Development (SDGs)