Estudia
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- Máster Erasmus Mundus en Recursos Biológicos Marinos
- Máster Universitario en Análisis de Datos para la Inteligencia de Negocios
- Máster Universitario en Biotecnología Alimentaria
- Máster Universitario en Biotecnología Aplicada a la Conservación y Gestión Sostenible de Recursos Vegetales
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- Máster Universitario en Conservación Marina
- Máster Universitario en Física Avanzada: Partículas, Astrofísica, Nanofísica y Materiales Cuánticos
- Máster Universitario en Modelización e Investigación Matemática, Estadística y Computación*
- Máster Universitario en Química Teórica y Modelización Computacional
- Máster Universitario en Química y Desarrollo Sostenible
- Máster Universitario en Recursos Geológicos e Ingeniería Geológica
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Simulación en Materiales y Nanoestructuras
This subject belongs to the basic topic of Computational Physics. Its main objective is to delve into the knowledge of the tools that are necessary to carry out simulation studies in materials science. The aim for students is therefore to devlelop skills that allow them to perform simulations of crystalline systems and systems with dimensions between the nanoscale and the mesoscale with programs of materials science.
For a correct understanding of this subject it is recommendable to have studied the degree of Physics, and, within this, subjects related to Solid State Physics. Alternatively, it would also be positive to have studied the degree of Chemistry and, within this, subjects related to Computational Chemistry.
Competencies and Learning Outcomes:
It is expected that through this course the student will mainly acquire the following skills:
Basic and general skills
CG1 - Develop theoretical and experimental skills that allow applying, with creativity and rigor, the concepts, principles, theories and models acquired to new or little-known environments, and related to the challenges that society poses at all times in the field of Physics both in the scientific field and in that of technological innovation.
CG2 - Develop teamwork skills, whether in research or business: this includes planning work, distributing tasks, taking initiatives, participating in debates and critical discussions, and, where appropriate, assuming leadership responsibilities.
CG3 - Acquire a solid training that enables them to understand scientific reports and articles in the field of Physics, and assess their scientific or technological relevance.
CG4 - Manage the main sources of scientific information with the ability to search for relevant information: correct use of the bibliography and specialized databases in the field of Physics and adequate use of new technologies.
CG5 - Develop the necessary narrative abilities to prepare written documents, in particular scientific articles, with theoretical and/or experimental results, formulation of reasonable hypotheses, original compositions, bibliographic data, and reasoned conclusions, adapting the message to the intended audience intended.
CG6 - Develop the necessary oral communication skills to clearly express and rigorously defend the results and conclusions of an investigation or a technical report, both before scientific-academic audiences and in areas of an informative nature, and, where appropriate, debating with the members of a specialized court any aspect related to them.
CG7 - Acquire self-learning skills for the development of permanent training as a researcher or technologist with a high scientific impact.
CB6 - Possess and understand knowledge that provides a basis or opportunity to be original in the development and/or application of ideas, often in a research context
CB7 - That students know how to apply the knowledge acquired and their ability to solve problems in new or little-known environments within broader (or multidisciplinary) contexts related to their area of study
CB8 - That students are able to integrate knowledge and face the complexity of formulating judgments based on information that, being incomplete or limited, includes reflections on the social and ethical responsibilities linked to the application of their knowledge and judgments
CB9 - That students know how to communicate their conclusions and the knowledge and ultimate reasons that support them to specialized and non-specialized audiences in a clear and unambiguous way
CB10 - That students have the learning skills that allow them to continue studying in a way that will be largely self-directed or autonomous.
Specific skills
CE1 - Acquire advanced training, both from a theoretical and experimental point of view, oriented towards research and academic specialization, which will allow them to start a doctoral thesis project in Physics or other related scientific fields.
CE2 - Acquire training for research on open topics in the field of Physics and their interconnection with other disciplines, which allows them to successfully address their professional development in any field of Physics.
CE3 - Acquire the ability to perform a critical analysis of a recent or avant-garde theory or experiment in the field of Physics and, from this, identify the relevant physical phenomena and their foundations, based on the logic of formal development , the rigor of the techniques used (theoretical or experimental), and consistency with previous knowledge.
CE4 - Ability to address and solve an advanced problem in the field of Physics through the appropriate choice of context, the identification of relevant concepts, and the use of previously acquired theoretical, experimental and/or computational techniques.
CE5 - Know the algebraic and optimization techniques with more efficient computer numerical methods for approaching and solving problems of theoretical modeling and simulation of complex physical phenomena.
Learning outcomes
RA1 - Know the basic approaches commonly used to predict the physical properties of matter.
RA2 - Understand the main approaches used in the development of programs based on the density functional theory.
RA3 - Understand the approximations and codes used in molecular dynamics calculations.
RA4 - Manage the main methods used in atomistic simulations.
RA5 - Understand and know simulation methods that cover different spatial and temporal scales.
RA6 - Have basic knowledge of high performance simulations.
RA7 - Be able to predict new crystal structures using various methods.
1. Introduction: general concepts about Hamiltonians of solids and molecules, wave functions, the many-body problem, the Hartree-Fock methods and interaction of configurations.
2. Density functional theory: Hohenberg-Kohn theorems, Kohn-Sham equations, exchange-correlation functionals, bases, plane waves/localized orbitals, pseudopotentials, limitations of the density functional theory.
3. Empirical and semi-empirical methods: strong bond approximation, pair and many-body potentials, bond order potentials.
4. Molecular dynamics methods: forces, molecular statics and dynamics, accelerated molecular dynamics, coarse-grained approximations in dynamics, quantum molecular dynamics.
5. General atomistic methods: transition state theory, force field methods, lattice and spin dynamics, lattice defects, energy landscapes.
6. Large temporal and spatial scales: kinetic Monte Carlo, dislocation dynamics, finite elements.
7. Multiscale methods: hierarchical, QM/MM, coarse-grained models, AdRes, quasi-continuous models, atomistically informed continuous models.
8. High performance simulations: machine learning, big data.
9. Prediction of crystal structures: simulated annealing, metadynamics, evolutionary and genetic algorithms, random sampling, jumps between basins in energy surfaces, initiatives in material genomics.
- The teaching methodology is structured into four types of training activities:
Expository classes: Taught to the entire group of students, not necessarily as a master class, but seeking an active participation of the students in the dynamics of the same. The theoretical contents of the subject will be developed, combined with the resolution of problems and exercises. The blackboard and the different audiovisual media will be used. The associated competences that will be developed with this training activity are: CG1, CG2, CG3, CG4, CG5, CG6, CG7, CB6, CB7, CB8, CB9, CB10, CE1, CE2, CE3, CE4, CE5. Total number of hours: 35.
Laboratory practices: Four sessions of laboratory practices will be carried out in which simulations will be carried out with different programs and approaches explained in the lectures. The associated competences that will be developed with this training activity are: CG1, CG2, CG3, CG4, CG5, CG6, CG7, CB6, CB7, CB8, CB9, CB10, CE1, CE2, CE3, CE4, CE5. Total number of hours: 8.
Group tutorials: There will be two group tutorial sessions of one hour each in which the students will work and present their results on the tasks uploaded to the virtual campus in advance, in addition to resolving any doubts they may have about the content presented in the lectures. and laboratory practices. The associated competences that will be developed with this training activity are: CG1, CG2, CG3, CG4, CG5, CG6, CG7, CB6, CB7, CB8, CB9, CB10, CE1, CE2, CE3, CE4, CE5. Total number of hours: 2.
Assessment: During the assessment session, students will individually present the reports/projects they had previously worked on and delivered, chosen from those proposed by the lecturers, to the whole class. Total number of hours: 2.
- The subject may be taught partly in Spanish and partly in English.
- Exceptionally, if health conditions require it, non-face-to-face teaching activities may be included. In which case, the student body will be informed of the changes made.
1. Ordinary call
To pass the subject in the ordinary call it is necessary to obtain a score equal to or greater than 50 out of 100, in accordance with the scales explained below.
Work/project. 35 points. A written work on a topic related to the contents of the subject proposed by the teacher(s) will be evaluated.
Oral presentation of the work/project. 30 points. The individual presentation of the proposed work/project will be evaluated.
Work in laboratory practices. 30 points. The work, attitude and participation in the laboratory sessions will be evaluated in person.
Assistance and participation in lectures. 5 points. The attendance and active participation of the students during the expository classes will be evaluated.
2. Extraordinary calls
Students who have not passed the ordinary call can pass the subject in one of the extraordinary calls. To do this, they must obtain a score equal to or greater than 50 out of 100, according to the scales explained below.
Work/project. 35 points. A written work on a topic related to the contents of the subject proposed by the teacher(s) will be evaluated.
Oral presentation of the work/project. 30 points. The individual presentation of the proposed work/project will be evaluated.
Laboratory practices. 35 points. The work done in the laboratory practices will be evaluated by means of a face-to-face test.
- Those students who have carried out the different evaluated activities throughout the course may choose to keep said grades, applying the same percentages as in the ordinary call.
- Exceptionally, if health conditions require it, remote evaluation methods may be included. In which case, the student body will be informed of the changes made.
- Electronic Structure. Richard M. Martin. Cambridge University Press (2012).
- Computational Physics. Jos M. Thijssen. Cambridge University Press (1999).
- Modeling Materials: Continuum, Atomistic and Multiscale Techniques. Ellad B. Tadmor, Ronald E. Miller. Cambridge University Press (2012).
- Introduction to Computational Materials Science. Richard Le Sar. Cambridge University Press (2013).