CHEM-E4114 - Computational Methods D, Lecture, 2.9.2024-29.11.2024

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 will be able to

  1. Describe the most important computational methods for modelling molecules and materials in different size and time scales.
  2. Apply standard quantum chemical methods to study the structure and properties of molecules and materials.
  3. Apply classical molecular dynamics methods to study the dynamical properties of simple liquids and solids.
  4. Apply standard continuum-level computational methods to model how material properties affect device-level phenomena.
  5. Analyze the results from the computational simulations and compare them with experimental observations.

Credits: 5

Schedule: 02.09.2024 - 29.11.2024

Teacher in charge (valid for whole curriculum period):

Teacher in charge (applies in this implementation): Kari Laasonen, Antti Karttunen

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:

    Standard quantum chemical methods for modelling the structure, properties, and reactions of molecules and materials (in particular, Density Functional Theory). 

    Modelling the dynamics of molecules (for example, diffusion). 

    Modelling materials and devices at the macroscopic level (for example, heat transport and simple fluid dynamics). 

Assessment Methods and Criteria

  • valid for whole curriculum period:

    Exercises, assignments, and presentation.

Workload

  • valid for whole curriculum period:

    Lectures, exercises, assignments, and presentation of own results. 

     

DETAILS

Study Material

  • valid for whole curriculum period:

    Lecture notes and other materials provided on the course. 

Substitutes for Courses
Prerequisites
SDG: Sustainable Development Goals

    9 Industry, Innovation and Infrastructure

FURTHER INFORMATION

Further Information

  • valid for whole curriculum period:

    Teaching Language: English

    Teaching Period: 2024-2025 Autumn I - II
    2025-2026 Autumn I - II

    Registration:

    Only for students in the MSc Programme in Chemistry and Materials Science.

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

Aalto University Code of Academic Integrity and Handling Violations Thereof