Density functional theory: the workhorse of first principles modelling of solids and molecules (4893) |
| Language of instruction : English |
| Credits: 3,0 | | | | | Period: semester 1 (3sp) | | | | | 2nd Chance Exam1: Yes | | | | | Final grade2: Numerical |
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Sequentiality
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Advising sequentiality bound on the level of programme components
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The student should have prior knowledge of the following general topics in physics/chemistry: - basic concepts in quantum mechanics/chemistry
- basic concepts in chemical bonding and crystal structure
- basic knowledge of the electronic structure of molecules and solids
- basic concepts from computational modelling (4674 'Fundamenten van materiaalmodellering', 1 Ma Materiomics)
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In this course, students are further immersed in the world of density functional theory (DFT). Here, both theoretical knowledge and practical skills will be developed further (foundation: '4674 Fundamenten van materiaalmodellering'). The theoretical focus will always be on practical application within real-life examples. Within in-silico practicals, the examples will be related to the different research pillars of the materiomics program. The importance and impact of different approaches on the quality and computational cost of results will be studied in depth. Within this course, the different topics covered are divided into four themes:
Themes:
Deeper study of the basic aspects of computational DFT
- Functionals and potentials
- Basic sets for wave functions in physics and chemistry
- First-principles vs. ab initio
- Localisation of electrons: DFT+U
- Dispersion: Van der Waals corrections
Finite temperature
- Thermodynamic properties
Basis of dynamics
- Structure optimisation
- Modelling reactions
- Molecular mobility
Conceptual DFT
- What is conceptual DFT
- Chemical concepts and observables
- Concepts: Atomic charge, reactivity, chemical bonding,...
Learning goals of this course are:
The student knows the basic concepts of density functional theory and can formulate them in his/her own words
The student has knowledge of different implementations of these concepts, and knows advantages and disadvantages
The student can select relevant approaches for practical problems (and argue this selection) as well as validate them
The student can independently process the basic knowledge and skills taught and apply them in in-silico practice
The student can translate a practical experimental problem into the computational context and report the results in writing and orally
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Collective feedback moment ✔
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Lecture ✔
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Practical ✔
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Response lecture ✔
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Report ✔
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Workshop ✔
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Period 1 Credits 3,00
| Evaluation method | |
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| Written evaluaton during teaching periode | 30 % |
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| Transfer of partial marks within the academic year | ✔ |
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| Conditions transfer of partial marks within the academic year | The student achieves a minimum of 10/20. |
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| Written exam | 70 % |
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| Transfer of partial marks within the academic year | ✔ |
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| Conditions transfer of partial marks within the academic year | The student achieves a minimum of 10/20. |
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| Use of study material during evaluation | ✔ |
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| Explanation (English) | Formulary will be provided. Calculator may be used. |
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| Evaluation conditions (participation and/or pass) | ✔ |
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| Conditions | All reports should be submitted. The student should be present and participate in all practicals. |
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| Consequences | The student who did not participate in the practicals and/or did not submit one or more reports for an unjustified reason will receive a result of N = evaluation not completed in full: unjustifiably absent for subsection(s) of the evaluation for the course unit. |
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| Additional information | For students with an exam contract, permanent evaluation items during the teaching period (e.g., paper, reports, presentation) are replaced by an alternative, individual assignment. |
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Second examination period
| Evaluation second examination opportunity different from first examination opprt | |
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| Explanation (English) | The written closed-book examination during the examination period may be
retaken. Permanent evaluation items during the teaching period (e.g.,
paper, reports, presentation) are replaced by an alternative, individual
assignment. |
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| Compulsory textbooks (bookshop) |
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Textbook 1:
Materials Modelling using Density Functional Theory: Properties and Predictions, Feliciano Giustino, 1, Oxford University Press
ISBN: 9780199662449 |
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| Compulsory course material |
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Course notes, manuals (for lab sessions), slides and selected (review) papers: via Blackboard |
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| Mandatory software |
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Obligatory software on personal hardware (laptop):
* visualization software for atomic structure, able to handle VASP POSCAR & CHGCAR data : VESTA
* ssh & scp clients : putty & winscp (or equivalents the student is experienced with)
All these are free to install.
Associated:
* access to HPC resources & with valid VASP license (vsc-account suffices) |
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Learning outcomes Master of Materiomics
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- EC
| EC 3. The graduate of the Master of Materiomics programme has insight in how modelling or synthesis methods predict and affect functional properties and is able to design sustainable materials based on in-operando functionality making optimal use of the synergy between computational and experimental methods. | | | - DC
| DC3.1 The student is able to apply techniques for characterization and modeling. | | | - DC
| DC3.2 The student is able to predict properties from structure using modeling methods. | | | - DC
| DC3.8 The student has knowledge of computational concepts and methods. [learning pathway interdisciplinarity - identification: the student knows which phenomena are studied in the various disciplines and which methods and theories are used] | - EC
| EC 5. The graduate of the Master of Materiomics programme can independently design and carry out scientific research: formulate a research question and hypothesis, select the appropriate methods and techniques, critically analyse and interpret the results, formulate conclusions, report scientifically and manage research data. | | | - DC
| DC5.3 The student is able to think critically about a (new) experimental or theoretical methodology to achieve the predefined research objective, select and/or develop valid methods and techniques, write them down and carry them out. | | | - DC
| DC5.6 The student is able to formulate appropriate conclusions, based on the data analysis and interpretation. | | | - DC
| DC5.10 The student is able to apply various scientific reporting methods e.g., project reporting, article, poster/oral presentation,.... | - EC
| EC 6. The graduate of the Master of Materiomics programme is able to communicate in both written and spoken form and to take a well-argued position in a scientific discussion, going from a general to a specialist level, adapted to the target audience. | | | - DC
| DC6.1 The student is able to report orally and in writing in an adequate manner. | | | - DC
| DC6.3 The student is able to take and defend a logically constructed position, based on relevant and scientifically supported arguments. | - EC
| EC 10. The graduate of the Master of Materiomics programme is able to autonomously acquire new knowledge and monitor, evaluate and adjust one’s learning process. | | | - DC
| DC10.5 The student is able to relate new material-related interdisciplinary knowledge to his/her existing disciplinary knowledge base. [learning pathway interdisciplinarity - coordination: The student is able to make connections between different perspectives] |
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| | EC = learning outcomes DC = partial outcomes BC = evaluation criteria |
| Offered in | Tolerance3 |
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2nd year Master of Materiomics traject opleidingsonderdelen
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J
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exchange materiomics keuze
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J
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Exchange Programme materiomics
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J
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1 Education, Examination and Legal Position Regulations art.12.2, section 2. |
| 2 Education, Examination and Legal Position Regulations art.15.1, section 3. |
3 Education, Examination and Legal Position Regulations art.16.9, section 2.
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