Degree | Type | Year | Semester |
---|---|---|---|
2501922 Nanoscience and Nanotechnology | OB | 3 | 1 |
It is recommended to have passed the subjects "Chemical Bonding and Structure of Matter", "Mechanics and Waves" and "Classical Physics"
Acquisition of basic knowledge of Quantum Mechanics and its application to simulate and analyze the properties of matter at the nanoscopic scale.
The course is organized into three units. The first one introduces the foundations of the quantum description of the matter. A second unit develops these foundations to turn them, by introducing approximations, into a
powerful tool for the calculation of real systems.The third part is devoted to the application of quantum-based methods for the simulation of nanoscopic systems.
Unit 1: Laying the foundations
Historical background
1.1 The Bohr model
1.2 Wave-particle duality
1.3 Mathematical tools
1.4 The postulates of Quantum Mechanics
1.5 The uncertainty principle
Some analytically soluble problems
1.6 Particle in a box
1.7 Harmonic oscillator
1.8 Rigid rotor
1.9 Hydrogen atom
1.10 Angular momentum
1.11 Atomic orbitals
1.12 Spin
Unit 2: The machinery
2.1 Many-electron atoms (the hellium atom)
2.2 Antisymmetry: the Pauli Principle
2.3 Slater determinants
2.4 Approximation methods: variation theory and perturbation theory
2.5 Molecular electronic structure
2.6 The Born-Oppenheimer approximation
2.7 Molecular orbital approximation (MO)
2.8 The Hartree-Fock Self-Consistent Field Method (HF-SCF)
2.9 The selection of basis set
2.10 Electron correlation
2.11 Beyond the Hartree-Fock approximation: post-HF methods
2.12 Density Functional Theory (DFT)
2.13 Exchange-correlation functionals
2.14 Errors and accuracy in computational chemistry
Unit 3: Applications
3.1 Molecular modeling
3.2 Models and approximations
3.3 Atomistic simulations
3.4 What can be computed?
3.5 A chemical reaction in the computer: the Potential Energy Surface (PES).
3.6 Simulation of complex systems. Hybrid QM/MM methods.
3.7 What we get from calculations: real examples.
Practical classes: Computational Lab
Practice 1. Molecular electronic structure. Hartree-Fock Method. Basis set. Thermochemistry. Practice 2. Supramolecular interactions. DFT methods. Optimization of geometry. Correlation and dispersion effects. Practice 3. Simulation of chemical reactions. Potential energy surfaces. Minima and transition states.
Lectures
In the lectures the teacher will explain the content of the program with audiovisual support. Students will have a pdf version of the course slides in the Virtual Campus of the UAB.
Practice classes
Practice classes will serve to consolidate and put into practice the knowledge acquired in the theoretical classes. These classes conceived to solve specific exercises, will be interspersed with the lectures to reinforce certain
aspects or will be given at the end of the thematic units. Students will have the statements of the exercises that will be solved throughout the course. The approach / resolution of the exercises
will be carried out in the practice sessions under the direction of the teacher.
Computational Lab
Computational Lab sessions will take place in the computer classroom. Support material will be supplied to the students through the UAB Virtual Campus. The students will use calculation programs
that apply the methodology of Quantum Mechanics to study the structure and evolution of nanoscopic systems.
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.
Title | Hours | ECTS | Learning Outcomes |
---|---|---|---|
Type: Directed | |||
Lab | 12 | 0.48 | 3, 11, 6, 8, 17, 22, 25 |
Lectures | 28 | 1.12 | 2, 9, 18, 20, 24, 21 |
Practice classes | 10 | 0.4 | 1, 2, 9, 18, 20, 24, 21, 23, 22 |
Type: Supervised | |||
Oral presentation | 4 | 0.16 | 1, 3, 6, 8, 15, 14, 12, 10, 13, 17, 19, 7, 23 |
Type: Autonomous | |||
Study | 68 | 2.72 | 2, 11, 9, 16, 17, 18, 20, 24, 21, 23 |
Written exams
They constitute 70% of the grade. There will be two partial exams throughout the course and a second-chance exam.
The two partial exams have the same weight (35%). A mark equal to or greater than 4 (out of 10) in each partial is need to pass the subject without going to the second-chance exam.
In case of not having reached a grade of 4 in one or both partial exams the student will have to retake the exam (second-chance exam). This second-chance exam is only for those that
haven't passed the course yet and covers all the subjects of the course. In order to take part in the second-chance exam, it will be compulsory to have done at least one of the two partial exams,
in addition to the computational lab and the oral presentation. It will be necessary to reach a grade of 4 (out of 10) in the second-chance exam in order to pass the course.
A grade equal to or higher than 8 in the two partial exams is required to qualify for a "Distinction with Honours" mark.
Practical classes: Computational Lab
They constitute 15% of the grade. The students will have to answer the questions formulated in the scripts of the practices.
The students must fill out a lab report for each one of the practices. Attendance at practice sessions and presentation of reports are mandatory.
Oral presentation of an article
It constitutes 15% of the grade. In the last weeks of the course the students will carry out, in groups, a work consisting of searching, in the highest impact-factor journals of the field of Nanosciences,
a recent article in which quantum calculations are an important part of the results, and expose publicly, to the entire class, the article. Each group will have a time for the presentation and there will
also be a question time. The oral presentation is mandatory.
Title | Weighting | Hours | ECTS | Learning Outcomes |
---|---|---|---|---|
Lab reports | 15% | 10 | 0.4 | 3, 2, 11, 6, 4, 8, 14, 12, 9, 13, 18, 20, 24, 21, 23, 22, 5, 25 |
Oral presentation of a paper | 15% | 10 | 0.4 | 1, 3, 2, 11, 6, 8, 15, 14, 9, 10, 13, 16, 17, 19, 18, 20, 7, 24, 21, 23, 22 |
Written exam (parcial or second-chance exams) | 70% | 8 | 0.32 | 3, 2, 6, 4, 9, 17, 18, 20, 24, 21, 23, 22 |
“Quantum Chemistry” sixth edition, Ira N. Levine, Prentice Hall, 2009. ISBN: 978-0136131069.
“Molecular Quantum Mechanics” fifth edition, Peter Atkins, Ronald Friedman, Oxford University Press, 2010. ISBN 019-927498-3.
“Essentials of Computational Chemistry: Theories and Models”, second edition, Christopher J. Cramer, Wiley, 2004. ISBN: 0 470 09181 9.
“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.
“Electronic Structure: Basic Theory and Practical Methods”, Richard M. Martin, Cambridge University Press, 2004. ISBN: 0 521 78285 6
"Computational Chemistry", Jeremy Harvey,Oxford University Press, 2018, ISBN: 9780198755500
Practice classes of the Computational Lab will be performed using Gaussian 16 program for the calculations and Gausview 6 for building and visualization of molecules.