CHEM-E4225 - Computational Chemistry II D, Lecture, 15.9.2021-21.10.2021

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Please note! Course description is confirmed for two academic years, which means that in general, e.g. Learning outcomes, assessment methods and key content stays unchanged. However, via course syllabus, it is possible to specify or change the course execution in each realization of the course, such as how the contact sessions are organized, assessment methods weighted or materials used.

LEARNING OUTCOMES

 

After the course the student

  1. Computational materials screening. Several new materials screening projects will utilize computational tools to screen promising new materials. Such methods has been used quite long in drug discovery but they are relatively new in materials discovery.
  2. will be familiar quantum chemical modelling beyond the density functional theory (DFT). These include the hybrid DFT and Coupled Cluster methods.
  3. will be familiar of modelling of surfaces, surface reactions, interfaces
  4. will be familiar with ab initio molecular dynamics and time dependent DFT.
  5. will know the basics of machine learning.

 

 

Credits: 5

Schedule: 15.09.2021 - 21.10.2021

Teacher in charge (valid for whole curriculum period):

Teacher in charge (applies in this implementation): Kari Laasonen

Contact information for the course (applies in this implementation):

CEFR level (valid for whole curriculum period):

Language of instruction and studies (applies in this implementation):

Teaching language: English. Languages of study attainment: English

CONTENT, ASSESSMENT AND WORKLOAD

Content

  • valid for whole curriculum period:

    Computational materials screening. Hybrid Density Functional Theory and Coupled Cluster methods, quantum mechanical modelling of periodic systems, and surfaces and surface reaction..  Ab initio molecular dynamics and the basics of machine learning.

Assessment Methods and Criteria

  • valid for whole curriculum period:

    Lectures, exercises, assignments

Workload

  • valid for whole curriculum period:

    Lectures 36 h
    Exercises 12 h
    Assinments 30 h
    Other independent studying 57 h

DETAILS

Study Material

  • valid for whole curriculum period:

    Mostly material given in lectures and also C.J. Cramer, Essentials of Computational Chemistry (Wiley).

Substitutes for Courses
Prerequisites
SDG: Sustainable Development Goals

    4 Quality Education

    7 Affordable and Clean Energy

    12 Responsible Production and Consumption

FURTHER INFORMATION

Further Information

  • valid for whole curriculum period:

    Teaching Period:

    2020-2021 Spring IV-V

    2021-2022 Autumn I-II

    Course Homepage: https://mycourses.aalto.fi/course/search.php?search=CHEM-E4225

    Registration for Courses: In the academic year 2021-2022, registration for courses will take place on Sisu (sisu.aalto.fi) instead of WebOodi.

    Sisu

Rules of Conduct - Students´ Rights and Responsibilities (in force from 1 August 2020)

Aalto University Code of Academic Integrity and Handling Violations Thereof