ECTS credits ECTS credits: 3
ECTS Hours Rules/Memories Student's work ECTS: 44 Hours of tutorials: 1 Expository Class: 20 Interactive Classroom: 10 Total: 75
Use languages Spanish, Galician
Type: Ordinary subject Master’s Degree RD 1393/2007 - 822/2021
Departments: Applied Physics, Organic Chemistry, Particle Physics
Areas: Applied Physics, Organic Chemistry, Condensed Matter Physics
Center Faculty of Physics
Call: Second Semester
Teaching: With teaching
Enrolment: Enrollable | 1st year (Yes)
Scenario 1:
The subject "Simulations of Advanced material" aims to provide students with advanced computer simulation techniques that allow the characterization of materials at different time scales and size, providing the essential foundations of these and showing various applications of them. In the course some of the most advanced methods of Monte Carlo simulations, molecular dynamics and ab initio (MD and DFT) are presented, overcoming the treatment of introductory courses at the level of a degree in Physics, expanding and complementing the contents taught in other master's subjects such as Computational Physics or Electronic Solid Structure. Special attention is paid to advanced simulation techniques with the previous methods and some of its most recent applications in the field of simulations of materials.
Scenarios 2 and/or 3: unchanged.
Scenario 1:
1. Introduction. Theoretical foundations of simulations.
2. Monte Carlo methods: time dependent Monte Carlo. Quantum Monte Carlo.
3. Molecular dynamics: force fields. Polarizable potentials. Coarse-grained simulation methods and reduced representations.
4. Ab initio simulation using density functional theory (DFT): time-dependent DFT. Simulation of excited states. DFT in real space. Ab initio molecular dynamics.
5. Advanced simulations of materials: state of the art. Nanostructures, nanostructured liquids and biological systems.
Scenarios 2 and/or 3: unchanged.
Scenarios 2 and/or 3: unchanged.
Basic: Teacher's notes of the subject and collections of solved exercises, which will be available to students in the Virtual Campus of the USC.
Complementary:
1. A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge University Press, 2015) D. P. Landau, K. Binder.
2. Molecular Modelling. Principles and Applications (Ed Pearson Education, 2001), Andrew R. Leach
3. Introduction to Computational Chemistry (Ed Wiley), Frank Jensen.
4. Understanding Molecular Simulation. From algorithms to Applications (Ed Academic Press, 2001), Daan Frenkel, Berend Smit.
5. Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics (Ed. Cambridge University Press, 2007), Herman J. C. Berendsen.
6. Computer Simulation of Liquids (2nd ed), (Ed. Oxford University Press, 2017), Michael Allen & Dominic Tildesley
7. GROMACS Reference Manual. http://www.gromacs.org/Documentation/Manual
8. Density functional theory: a practical introduction (John Wiley & Sons, 2011) Sholl, David, and Janice A. Steckel.
9. Materials modelling using density functional theory: properties and predictions. (Oxford University Press, 2014) Giustino, Feliciano
10. Marques, Miguel AL, et al., eds. Fundamentals of time-dependent density functional theory. Vol. 837. Springer Science & Business Media, 2012.
- -Introducción a Linux y Bash:
-https://computernewage.com/2018/09/16/scripting-linux-introduccion/
-https://www.howtoforge.com/tutorial/linux-shell-scripting-lessons/
-https://linuxconfig.org/bash-scripting-tutorial-for-beginners
- Introducción a Python:
-https://www.python.org/about/gettingstarted/
-https://www.learnpython.org/es/
Visualizadores moleculares:
-http://cheminf.cmbi.ru.nl/molden/
-http://www.cambridgesoft.com/support/ProductHomePage.aspx?KBCatID=112
-http://www.ks.uiuc.edu/Training/Tutorials/vmd-index.html
-http://pymol.sourceforge.net/newman/user/toc.html
-https://avogadro.cc/
-https://pymol.org
Note: At the time of approving this teaching program, considering a possible scenario 2 or 3, you are also in the process of requesting and acquiring new electronic bibliographic material; therefore, the teaching staff of the subject will specify in the Virtual Campus which bibliographic material can be found in electronic format in the USC library when the funds are available.
Scenario 1:
COMPETENCES OF BASIC AND GENERAL TYPE
CG01 - Acquire the ability to perform team research work.
CG02 - Be able to analyze and synthesize.
CG03 - Acquire the ability to write texts, articles or scientific reports according to publication standards.
CG04 - Become familiar with the different modalities used to disseminate results and disseminate knowledge in scientific meetings.
CG05 - Apply knowledge to solve complex problems.
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 unfamiliar 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 making judgements based on information that, being incomplete or limited, includes reflections on social and ethical responsibilities linked to the application of their knowledge and judgements
CB9 - That students know how to communicate their conclusions and the knowledge and ultimate reasons that sustain them to specialized and non-specialized audiences in a clear and unambiguous way
CB10 - That students possess the learning skills that allow them to continue studying in a way that will be largely self-directed or autonomous.
COMPETENCES OF TRANSVERSAL AND SPECIFIC TYPE
TRANSVERSAL
CT11 - Ability to interpret texts, documentation, reports and academic articles in English, scientific language par excellence.
CT12 - Develop the capacity to make responsible decisions in complex and / or responsible situations.
SPECIFIC
CE13 - To know at an advanced level the main techniques of material simulations: Monte Carlo, molecular dynamics, ab initio molecular dynamics and simulation by density functional theory ...
CE14 - Calculate, by means of simulation methods, electronic, structural and dynamic properties of materials (nanostructures, liquids, macromolecules, etc.).
CE15. - Know the state of the art in simulation of materials using the previous techniques.
Scenarios 2 and/or 3: unchanged.
WORK IN CLASSROOM:
The program will be developed through lectures and interactive seminary and laboratory classes with and without computer tools. The student will be given all the necessary materials for the study of the subject, as well as for the realization of the work topics proposed by the professors in charge of it. The student will have the corresponding tutoring hours, which may be in person or telematic.
AUTONOMOUS WORK OF THE STUDENTS:
The autonomous work will consist of the study of the theoretical contents and the making of codes.
A course will be activated on the Moodle platform of the Virtual Campus, to which information of interest to students will be uploaded, as well as various teaching materials.
Scenario 1
The general methodological guidelines established in the memory of the USC Master in Physics will be followed. The classes will be face-to-face and the distribution of expository and interactive hours follows that specified in the memory of the master.
The tutorials can be face-to-face or online. If they are online, they will require an appointment, which is also recommended in person.
Scenarios 2 and/or 3: See Contingency Plan in the Observations section.
Scenario 1:
During the course, students will have the opportunity to review and present research articles assigned by the professors (thus covering the CG04, CB9 and CT01 competences of the master's memory), as well as to develop small projects individually or in small teams (CG01 competence), which require the use of specific software and the development of small programs for data analysis (thus covering the CG03, CG05, CB6, CB7, CB8, CT02, CE01, CE02 and CE03 competencies of the * master's memory ). The development of the projects, as well as the oral and/or written presentation of their results will be endorsed by the teachers.
The continuous evaluation will take into account the resolution of collections of problems and tasks as well as the contributions of the students to the discussions that will take place during the presentations of the rest of the students and also during the professors' lectures.
In the first opportunity, the weighted average between continuous assessment (25%) and the presentation of papers (75%) will allow students to pass the subject. The student's grade in the second opportunity will correspond to the grade obtained in the corresponding official exam.
The qualification of "not presented" will be granted in accordance with the provisions of the regulations on the permanence in the Bachelor's and Master's degrees at the University of Santiago.
In cases of fraudulent completion of exercises or tests, the following will apply to the provisions of the "Regulations for evaluating students' academic performance and reviewing grades":
"Article 16. Fraudulent performance of exercises or tests.
The fraudulent performance of any exercise or test required in the evaluation of a subject will imply the qualification of failed in the corresponding call, regardless of the disciplinary process that may be followed against the offending student. It is considered fraudulent, among other things, the realization of plagiarized works or obtained from sources accessible to the public without re-elaboration or reinterpretation and without citations to the authors and the sources ”.
Scenarios 2 and/or 3: See Contingency Plan in the Comments section.
Scenario 1:
The subject consists of 3 ECTS credits, so the total workload for the student is 75 hours, which are distributed as follows:
- Weekly classroom hours: Approximately 30 hours along the semester.
- Expositive hours: 20 h.
- Interactive hours: 10 h.
- Personal work of the student: 44 hours in the semester.
- Individual study: 24 hours in the semester.
- Individual work: 20 hours in the semester
- Other tasks: 1 hour in the semester.
Scenarios 2 and/or 3: unchanged.
Scenario 1:
(1) Participation in the lectures.
(2) Preparation of the marked tasks following the indicated guidelines.
(3) Consultation of doubts in the class or in the tutorials.
(4) Read, study, write and program.
Scenarios 2 and/or 3: unchanged.
CONTINGENCY PLAN in the event of a possible change of scenario
1) Objectives: unchanged
2) Content: unchanged
3) Bibliographic material: unchanged
4) Competencies: unchanged
5) Methodology:
Scenario 2
No changes are expected in the type of teaching, if the traditional enrollment parameters are maintained. If the distancing measures did not allow all the students in the subject to attend face-to-face classes in the assigned classroom and there was not a larger teaching space to accommodate all the students, then some of these measures would be arbitrated:
- Stream the class for part of the students who would follow them from another teaching space of the faculty. Shifts would be established so that all students will follow classes on equal terms.
- Stream the class for part of the students who would follow them from home. Shifts would be established for all students to follow classes on an equal footing.
Priority will be given when scheduling the subject activity in person in the assessment tests. If, due to the inevitable turn of the students, the assessment tests would consume an unbearable number of hours, the corresponding lectures would be taught online.
If problems arose, due to capacity limitations, for the lectures to take place in classrooms equipped with computers, if possible the lectures will be taught in person in classrooms with suitable capacity but with laptop computers owned by the students (for special cases, equipment loans can be requested from the USC). If even after considering this option, a limitation of capacity established by the health authorities does not allow all students to attend the interactive classes simultaneously:
1) if the situation of the center allows it, part of the students would follow the classes simultaneously in another lecture hall. Thus, part of the students would work in the assigned computer room and the others in a newly assigned space.
2) If the center does not have space, part of the students would follow the classes electronically at home.
The tutorials may be on-site or telematic, and require an appointment.
Scenario 3
The teaching will be telematic and the classes will be held synchronously during the official class time. It could be that, due to survived causes, some of the classes take place asynchronously, which would be communicated to the students in advance.
The tutorials will be telematic and will require an appointment.
6) Evaluation system
Scenarios 2 and 3: Assessment activities that cannot be carried out in person, if they cannot be postponed, will be carried out
telematically through institutional tools in Office 365 and Moodle. In that case the adoption will be required of a series of measures that will require students to have a device with a microphone and camera while not suitable evaluation software is available. Students can be called for an interview to comment or explain part or all of the test.
7) Study time and individual work: unchanged.
8) Recommendations for the study of the subject: unchanged.
Luis Javier Gallego Del Hoyo
- Department
- Particle Physics
- Area
- Condensed Matter Physics
- Phone
- 881813995
- luisjavier.gallego [at] usc.es
- Category
- Professor: LOU (Organic Law for Universities) Emeritus
Luis Miguel Varela Cabo
Coordinador/a- Department
- Particle Physics
- Area
- Condensed Matter Physics
- Phone
- 881813966
- luismiguel.varela [at] usc.es
- Category
- Professor: University Professor
Rebeca Garcia Fandiño
- Department
- Organic Chemistry
- Area
- Organic Chemistry
- rebeca.garcia.fandino [at] usc.es
- Category
- Researcher: Ramón y Cajal
Angel Piñeiro Guillen
- Department
- Applied Physics
- Area
- Applied Physics
- angel.pineiro [at] usc.es
- Category
- Professor: University Lecturer
Manuel Maria Gonzalez Alemany
- Department
- Particle Physics
- Area
- Condensed Matter Physics
- Phone
- 881814058
- manuel.alemany [at] usc.es
- Category
- Professor: University Lecturer
| Wednesday | |||
|---|---|---|---|
| 10:00-11:00 | Grupo /CLE_01 | Galician, Spanish | Classroom 7 |
| Thursday | |||
| 10:00-11:00 | Grupo /CLE_01 | Galician, Spanish | Classroom 7 |
| Friday | |||
| 10:00-11:00 | Grupo /CLE_01 | Spanish, Galician | Classroom 7 |
| 06.02.2022 16:00-18:00 | Grupo /CLE_01 | Classroom 5 |
| 07.07.2022 18:00-20:00 | Grupo /CLE_01 | Classroom 7 |