Computational methods in molecular quantum mechanics

CH-452 / 4 credits

Teacher: Bonella Sara

Language: English

Summary

This course will discuss the main methods for the simulation of quantum time dependent properties for molecular systems. Basic notions of density functional theory will be covered. An introduction to simulating nuclear quantum effects for adiabatic and non adiabatic dynamics will be provided.

Content

Short repetition

Introduction to classical molecular dynamics simulations for molecular systems

Density Functional theory, basic theorems

 

Advanced topics

Time dependent Schroedinger equation for a system of nuclei and electrons. The coupled channels equation

Integration methods for first principles molecular dynamics with classical ions.

Adiabatic and non adiabatic molecular dynamics: approximate methods for numerical solution

Nuclear quantum effects.

 

Keywords

simulation and modelling of materials

quantum systems

Learning Prerequisites

Required courses

Basic quantum mechanics

Learning Outcomes

By the end of the course, the student must be able to:

  • Prove the basic theorems of DFT
  • Interpret input and output of typical community codes for classical and ab initio molecular dynamics
  • Discuss the evolution of the different electronic structure methods for electronic excited states
  • Discuss basic equations for quantum evolution of nuclei and electrons

Transversal skills

  • Evaluate one's own performance in the team, receive and respond appropriately to feedback.
  • Summarize an article or a technical report.

Expected student activities

Weakly summary (three point bullet list) of lecture material + question

Development (in team) of small research project, computational or based on literature

Oral presentation of research project

 

Assessment methods

1/4 Evaluation of weakly summaries

1/2 Development and presentation of research project

1/4 Oral exam on course topics

 

 

Resources

Moodle Link

In the programs

  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Fall
  • Exam form: Oral (winter session)
  • Subject examined: Computational methods in molecular quantum mechanics
  • Courses: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Type: optional

Reference week

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