CHEM-E4126 - Atomic-level Modelling Using Computational Chemistry Methods D, Lecture, 7.1.2025-14.2.2025

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 this course the students will be familiar 

  1. the basics of many electron quantum mechanics and the Hartree-Fock (HF) method
  2. how such problems are solved numerically and the concept of basis set
  3. quantum chemical modelling beyond the HF method. These include the MP2, Coupled Cluster and Density Functional methods
  4. quantum chemical modelling of molecules, solid systems and surfaces 
  5. how to model chemical reactions. The NEB method and thermodynamical integration
  6. ab initio molecular dynamics and time dependent DFT.

Credits: 5

Schedule: 07.01.2025 - 14.02.2025

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:

    Common quantum chemical methods, like Hartree-Fock, MP2 and DFT and some modelling programms like Orca and GPAW. 

    How to model molecules, solid systems and surfaces. 

    How to compute properties of molecules, like infrared spectra or binding energy to a surface. 

    How to model chemical reactions.

Assessment Methods and Criteria

  • valid for whole curriculum period:

    Essays of some theoretical problems and reports of computational problems. 

Workload

  • valid for whole curriculum period:

    Lectures, weekly exercises and assignments.

    In total, 135 h of work.   

     

DETAILS

Study Material

  • valid for whole curriculum period:

    Lecture notes and other materials in MyCourses

    also: C. Cramer, Essentials of Computational Chemistry 2nd ed. Wiley 

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 Spring III
    2025-2026 Spring III

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

Aalto University Code of Academic Integrity and Handling Violations Thereof