Information of the subject

1. Course details

1.1. Content area

THEORETICAL METHODS FOR SIMULATION OF MATERIALS

1.2. Course nature

Optional

1.3. Course level

Máster (EQF/MECU 7)

1.4. Year of study

2

1.5. Semester

Second semester

1.6. ECTS Credit allotment

6.0

1.7. Language of instruction

English. 

1.8. Prerequisites

There no prerequisites.

1.9. Recommendations

No applicable. 

1.10. Minimum attendance requirement

Attendance is mandatory. 

1.11. Subject coordinator

Manuel Alcamí Pertejo. 

1.12. Competences and learning outcomes

1.12.1. Competences

BASIC AND GENERAL

GC02 - Students are able to solve problems and make decisions of any kind under the commitment to the defence and practice of equality policies.

GC03 - Students are able to work in a team both at a multidisciplinary level and with their own peers respecting the principle of equality of men and women.

CB6 - Possess and understand knowledge that provides a basis or opportunity for originality in the development and/or application of ideas, often in a research context.

CB7 - Students are able to apply their acquired knowledge and problem-solving skills in new or unfamiliar environments within broader (or multidisciplinary) contexts related to their field of study.

CB9 - Students are able to communicate their conclusions and the knowledge and rationale underpinning them to specialist and non-specialist audiences in a clear and unambiguous way.

CB10 - That students possess the learning skills that will enable them to continue studying in a way that will be largely self-directed or autonomous.

CROSS-CUTTING

CT02 - The student is organised in his/her work, demonstrating that he/she knows how to manage the time and resources available to him/her.

CT04 - The student has the ability to generate new ideas from his/her own decisions.

CT09 - Ability to obtain, select, elaborate and process information from different sources with objective criteria, prioritising them according to their quality and relevance.

CT10 - Predict and control the evolution of complex situations through the development of new and innovative work methodologies adapted to the scientific/research and professional field.

CT11 - Identify and rigorously select the appropriate methodology to formulate hypotheses, define problems and design work strategies specific to research with an emphasis on ethical commitment.

SPECIFIC

CE01 - Students demonstrate their knowledge and understanding of facts by applying concepts, principles and theories related to Theoretical Chemistry and Computational Modelling.

SC02 - Extends and/or acquires knowledge of the basic methods of Quantum Chemistry and critically evaluates their applicability.

SC19 - The student is familiar with the computational techniques that, based on molecular mechanics and dynamics, are the basis for the design of molecules of interest in fields such as pharmacology, petrochemistry, etc.

SC22 - The student is familiar with advanced computational techniques such as: instruction and data pipelining, superscalar and multiscalar processors, chain operations, parallel platforms, etc.

1.12.2. Learning outcomes

No applicable. 

1.12.3. Course objectives

The course will focus on the use of theoretical chemistry techniques to describe the properties of new materials. It will include aspects such as the modelling of periodic systems, surfaces, nanotubes, 2D materials such as metal-organic frameworks (COFs), deposition of molecules on surfaces, self-assembly, etc. This type of simulation is at the frontier of physics and chemistry and often requires combining different computational methods to describe both the material and the active part of the material and different effects such as electron transfers. The course will present examples to show how to apply different models and will also include aspects such as the design of materials using machine learning techniques.

1.13. Course contents

Theoretical part
1. Nanomaterials: perspective from physics and chemistry.
2. Theory of solids.
3. Design of specific materials.
4. Organic semiconductors for optoelectronics.
5. Organo-inorganic interfaces.
6. Graphene and 2D materials.
7. Functionalisation of graphenp and carbon dots.
Practical Part
1. VASP
2. Discovering and designing high performance materials.
3. Molecular mechanics/dynamic simulation of molecular materials.
4. Non-periodic DFT calculations of materials and surfaces.

1.14. Course bibliography

• A Computational Chemistry of Solid State Materials. Ronald Holffmann. Wiley-VCH. 
• Electronic structure. Basic Theory and Practical Methods. Richard M. Martin.
• Fundamentals of Condensed Matter Physics. Marvin L. Cohen and Steven G. Louie. 

2. Teaching-and-learning methodologies and student workload

2.1. Contact hours

2.2. List of training activities

3. Evaluation procedures and weight of components in the final grade

3.1. Regular assessment

The final mark for the course will be based on: 20% final exam of the course and 80% corresponding to the delivery of a report of exercises proposed by the professor.

3.1.1. List of evaluation activities

3.2. Resit

The evaluation will be based on the delivery of a report with the proposed exercises.

3.2.1. List of evaluation activities

4. Proposed workplan

The course will be organized by Autonomous University of Madrid.