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Quantum Phenomena I

Code: 106816
Credits: 6
2026/2027
Degree programme Type Course
Nanoscience and Nanotechnology OB 2

Contact lecturer

Name :
Xavier Solans Monfort
Email :
xavier.solans@uab.cat

Group languages

You can consult this information at the end of the document.

Prerequisites

No explicit prerequisites apply. However, it is highly recommended that students attending the Fenomens quàntics I course have already passed the Enllaç Químic i Estructura de la Matèria”, “Física General: Mecànica i Ones” and “Fonaments de matemàtiques” courses.

Objectives

Acquisition of basic knowledge of Quantum Mechanics and its application to simulate and analyze the properties of matter at the nanometric scale. The course is organized in three units. In the first, the fundamentals of the quantum description of matter are introduced. A second unit develops, introducing approximations, these foundations to turn them into a powerful machinery for calculation. The third part shows its applications in the simulation of nanoscopic systems.

Learning outcomes

  • CM16 (Use knowledge of physics to solve problems on the nanoscale.) Use knowledge of physics to solve problems on the nanoscale.
  • KM29 (Understand the principles of quantum mechanics and how they can be used to describe the structure and properties of matter on an atomic and molecular scale.) Understand the principles of quantum mechanics and how they can be used to describe the structure and properties of matter on an atomic and molecular scale.
  • SM27 (Apply the tools used in quantum physics and computational calculus to simple systems.) Apply the tools used in quantum physics and computational calculus to simple systems.
  • SM28 (Gather, summarise and present results and conclusions of scientific publications.) Gather, summarise and present results and conclusions of scientific publications.

Contents

1. Fundamentals


Historical introduction. Elements of mathematics. Postulates of Quantum Mechanics. Heisenberg's Uncertainty Principle.


2. Application to systems with analytical solution:


Particle in a Box, Harmonic Oscillator, Rigid Rotor


3. Single-electron atoms


Hydrogen atom. Angular momentum. Atomic orbitals. Spin.


4. Approximate methods and polyelectronic atoms.


Antisymmetry: Pauli's Principle. Slater's Determinants. Approximate methods: Variational Theory and Perturbation Theory


5. Molecular structure. Wave function-based methods


Born-Oppenheimer approximation. The H2+ and H2 molecules. Molecular Orbital (MO) approximation.


6. The Hartree-Fock self-consistent method (HF-SCF).


Energy of a Slater determinant. Fock operator and self-consistent method. Bases of atomic orbitals. Simple examples


7. Electronic correlation


Configuration interaction (CI) method. Methods based on density functional theory (DFT). Hohenberg and Kohn theorems. Kohn-Sham approximation.

Exchange-correlation functionals.


8. Computational chemistry applied to the simulation of complex systems.


Molecular mechanics. Hybrid QM/MM methods. Materials simulation.


Practical classes (Computational laboratory)


Practice 1. Molecular electronic structure. Hartree-Fock method. Basis sets. Thermochemistry.


Practice 2. Supramolecular interactions. DFT methods. Influence of electronic correlation and dispersion.


Practice 3. Simulation of chemical reactions: potential energy surfaces. Minima and transition states.

Learning activities and methodology

Title Hours ECTS Learning outcomes
Study 75 3
Excersise sessions 15 0.6
Computational lab 8 0.32
Lectures 30 1.2

The teaching methodology is based on three types of activities: theory sessions, practical sessions and computational lab sessions.


Theory sessions. This methodology includes most of the theoretical content of the course. The theory of the course will be explained by the professor in the classroom, using support materials when necessary. This material will be available to students in advance through the Campus Virtual platform. Additionally, additional material will be provided to encourage students' study.


Practicaal sessions. Problem solving is one of the main objectives of the course. At the beginning of the course, an exhaustive collection of problems for the entire course will be distributed on the Campus Virtual platform, along with a form and a solution set. In regular sessions, some of these problems will be solved in detail.


Computational lab Sessions. All the practical sessions of the subject are simulation practices and are carried out on a computer. Three practical sessions have been scheduled. Students will use licensed software to perform quantum mechanical calculations of the electronic structure of small and medium-sized molecules. In this last series of practicals, molecular structure, thermodynamic reactivity and reaction dynamics in some simple reactions will be studied.


Note: 15 minutes of a class will be reserved, within the calendar established by the center/degree, for students to complete the teacher performance evaluation surveys and the subject/module evaluation surveys.


Use of Artificial Intelligence (AI)

Restricted Use: “For this course, the use of Artificial Intelligence (AI) technologies is permitted exclusively in study support tasks, bibliographic or information searches, text correction or translations. If a document containing content generated by AI is submitted, the student must clearly identify which parts have been generated with this technology, specify the tools used and include a critical reflection on how these have influenced the process and the final result of the activity. The lack of transparency of the use of AI in this assessable activity will be considered a lack of academic honesty and may lead to a partial or total penalty in the grade of the activity, or greater sanctions in serious cases.


Annotation: within the schedule set by the centre or degree programme, 15 minutes of one class will be reserved for students to evaluate their lecturers and their courses or modules through questionnaires.

Assessment

Continuous assessment activities

Title Weight Hours ECTS Learning outcomes
Lab reports 15% 9 0.36 SM27, SM28
Daily work evaluation 15% 5 0.2 CM16, SM28
Exams 70% 8 0.32 CM16, KM29

The evaluation of “Fenomens Quàntics I” will be based on three contributions: written exams, practice reports and daily work. Of these three, it is a requirement to pass “Fenòmens Quàntics I” to have obtained a minimum grade of 4.5 out of 10.0 in the written exams and a 5.0 for the overall grade of the subject. Those who do not achieve these minimum grades do not pass Fenòmens quàntics I. The overall grade of the subject is calculated as:


grade= (Partials · 7.0 + Practices · 1.5 + Daily ·1.5)/100


• Theoretical Content: Partial exams (70% of the final grade)

Two written partial exams will be scheduled. Each partial exam will have the same weight in the final grade (35%). The grade of these exams aims to reflect the theoretical knowledge of the subject achieved by the students and their ability to apply it to problem solving.

Students who obtain more than a 4.5 in the two partial tests and thereby achieve a 5.0 overall grade for the course, do not have to take the final exam. Otherwise, it will be compulsory to take the final exam. Even so, in order to take part in the final exam test, the student must, at least, have taken a partial exam, completed the lab session and submitted at least one of the daily work excercises.

Students could keep one of the two partial exams mark for the final evaluation if this mark is highet than 5 up to 10. You will not be able to attend this final test to raise your grade. In addition, students who have obtained a grade equal to or higher than 8 in the two partial exams may be qualified with a \"Matrícula de honor\" qualification.


• Lab sessions. Practice reports (15% of the final grade).

Attendance at the lab sessions is mandatory. The lab sessions grade is determined by the correctness of the practical reports. The final mark of the practice reports will be a weighted average of the reports.


• Daily work. (15% of the final mark).

Throughout the course, it will be proposed to solve additional exercises related to the content of the course that has been covered. These will be more elaborate exercises than those solved in class and may require the use of knowledge from different topics already studied in the syllabus. The final grade for daily work will be a weighted average of the associated grades.


Unique Assessment

Attendance at practice sessions and the presentation of reports is mandatory for all students, regardless of the assessment modality they are enrolled in. In addition, students who have taken the single assessment modality will have to take a final test which will consist of an examination of the entire theoretical content, exercises and daily work of the course. This test will be carried out on the day that continuous assessment students take the second part exam. The student's grade will be:

Subject grade= (Exam · 8.5 + Practices · 1.5)/100

If the exam grade does not reach 4.5 or the overall grade does not reach 5, the student has another opportunity to pass the subject through a second final exam. This will be held on the date set by the coordination of the qualification. In this test students can recover 70% of the grade corresponding to the theory and problems part. The other assessment activities are not recoverable.


Fraud in the assessment process

The commission of any irregularity in an assessment act (academic fraud, plagiarism or improper use of AI, unless this use is expressly authorized in the teaching guide), which may lead to a significant variation in the grade, means that this act will be graded with a 0. In the event that the teaching guide provides that in order to pass the subject it is an essential requirement to have obtained a minimum grade in this assessment act or that several irregularities occur in the assessment acts of the same subject, the final grade for this subject is 0. Apart from this, a disciplinary process may be initiated against the student who incurs any of these irregularities.

Bibliography

“Molecular Quantum Mechanics” fifth edition, Peter Atkins, Ronald Friedman, Oxford University Press, 2010. ISBN 019-927498-3.

 “Química Cuántica”, Joan Bertran, Vicenç Branchadell, Miquel Moreno, Mariona Sodupe,  Editorial Síntesis, 2000. ISBN: 84 7738 742 7.

\"Introduction to Quantum Mechanics\" third edition, David J. Griffiths, Darrell F. Schroeter, Cambridge University Press, 2018. ISBN: 9781107189638.

\"Computational Chemistry\", Jeremy Harvey,Oxford University Press, 2018, ISBN: 9780198755500

 

Software

Gaussian16 and Gaussview

Course groups and languages

The information provided is provisional until November 30. After this date, you will be able to consult the language of each group through this link. To access the information, you will need to enter the course CODE

Type of teaching Group Language Semester Shift
(TE) Theory 1 Catalan first semester afternoon
(PAUL) Classroom practices 1 Catalan first semester afternoon
(PLAB) Practical laboratories 1 Catalan first semester morning-mixed
(PLAB) Practical laboratories 2 Catalan first semester morning-mixed
(PLAB) Practical laboratories 3 Catalan first semester morning-mixed