Degree | Type | Year | Semester |
---|---|---|---|
2501922 Nanoscience and Nanotechnology | OT | 4 | 0 |
It is advisable to have good knowledge of Quantum Mechanics and Solid State Physics.
Basic UNIX knowledge and fundamentals of programming (FORTRAN, python, or C / C ++) are desirable.
Achieve a global vision of simulation methods in nanometric systems, and the possibilities and limitations of each technique. Understand the fundamental principles of the calculation of electronic structure and molecular dynamics algorithms. Introduce the bases of the programming, and get familiar with the general structure of simulation codes, in common scientific programming languages. Apply these computational methods to the study of bio-nano-technological systems. Develop basic skills for the development of a research project, and public exposure of the conclusions of the study.
Introduction to programming (7 hours)
Fundamentals of programming (Fortran / python). Modular structure of the programs. Use of variables, functions and subroutines. Use of libraries Introduction to basic algorithms. Boundary conditions. Structure of a Tight-Binding program: Hamiltonian construction, diagonalization and self-consistency. Structure of a simple program of molecular dynamics: search of neighbors, calculation of total energy and forces, equations of movement.
Methods of electronic structure at the nano-scale (9 hours)
Introduction to the simulation of nanosystems. The problem of the electronic structure: the Hartree-Fock approach and the electronic correlations. Fundamentals of the Theory of the Functional of the Density. The equations of Kohn-Sham. The approximation of the pseudopotential. Representations of electronic wave functions. Semi-empirical methods: Tight-Binding. Predictions of material properties.
Atomistic simulation of balanced and equilibrium systems (16 hours)
Fundamentals of the MonteCarlo method and examples. Atomistic modeling: visualization methods, data formats, databases. Atomistic modeling: fundamentals of the Molecular Dynamics method. Molecular Dynamics Ab Initio. Molecular dynamics with force fields. Examples of application to simulation of nanometric systems. Simulation of thermodynamic collectivities: thermostats and barostats. Practical examples of application to bio-nano systems. Use of structural biology database structures for molecular dynamics simulations. Molecular dynamics out of balance: forces and external fields, thermal gradients.
Laboratory demonstrations (20 hours)
Guided computer practices on the different theoretical aspects exposed in the lectures.
The training will be based on lectures, classroom problems, and computer lab practices. The student will also have to solve individual problems that will be evaluated, and develop a small group research project, which will be publicly exposed in class.
Title | Hours | ECTS | Learning Outcomes |
---|---|---|---|
Type: Directed | |||
Classroom Practices | 7 | 0.28 | 1, 7, 4, 16, 29, 6, 28, 20, 17, 12, 18, 19, 22, 23, 24, 10, 27, 26, 31, 8, 30 |
Lab demonstrations | 20 | 0.8 | 1, 7, 4, 3, 16, 9, 29, 6, 28, 20, 17, 12, 13, 14, 15, 18, 19, 22, 23, 24, 10, 27, 26, 31, 8, 30 |
Master Classes | 25 | 1 | 1, 2, 16, 29, 5, 6, 28, 20, 11, 12, 13, 14, 18, 19, 22, 23, 25, 24, 10, 27, 26 |
Type: Autonomous | |||
Final project | 25 | 1 | 9, 29, 5, 6, 28, 21, 20, 17, 15, 18, 22, 10, 26, 31 |
Study and problem solving | 33 | 1.32 | 16, 29, 19, 23, 24, 26 |
The lab demonstrations are mandatory. Continuous evaluation by presenting problems (15%), laboratory practices and reports of them (40%). Small individual projects will be proposed, which will be exposed (preferably in English) as part of the final evaluation (45%).
Title | Weighting | Hours | ECTS | Learning Outcomes |
---|---|---|---|---|
Final project | 45% | 20 | 0.8 | 1, 7, 4, 3, 2, 16, 9, 5, 28, 21, 20, 17, 11, 12, 13, 14, 15, 18, 19, 22, 23, 25, 24, 27, 26, 31, 8, 30 |
Independent problems | 15% | 10 | 0.4 | 16, 29, 6, 28, 20, 13, 19, 22, 23, 27, 26 |
Lab demonstrations' report | 40% | 10 | 0.4 | 7, 4, 3, 9, 29, 6, 17, 12, 13, 19, 22, 24, 10, 27, 26, 31, 8, 30 |
"Electronic Structure: Basic Theory and Practical Methods", R. M. Martin, Cambridge Univ. Press. 2004.
"The Art of Molecular Dynamics Simulation", D. C. Rapaport, Cambridge Univ. Press. 1995.
"Computer Simulations of Liquids", M. P. Allen & D. J. Tildesley, Oxford Univ. Press. 1989.