Course Identification

Computational Approaches in Materials Science
20222072

Lecturers and Teaching Assistants

Dr. Sivan ‎Refaely-Abramson
Galit Cohen

Course Schedule and Location

2022
Second Semester
Monday, 09:15 - 11:00, Perlman, Rm 404
28/03/2022
19/08/2022

Field of Study, Course Type and Credit Points

Chemical Sciences: Lecture; Elective; Regular; 2.00 points

Comments

N/A

Prerequisites

- A basic course in quantum mechanics: Bachelor's degree level / Leeor Kronik's "Quantum Mechanics" course at the WIS.

 

Restrictions

30

Language of Instruction

English

Attendance and participation

Expected and Recommended

Grade Type

Numerical (out of 100)

Grade Breakdown (in %)

50%
50%

Evaluation Type

Final assignment

Scheduled date 1

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-
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Estimated Weekly Independent Workload (in hours)

3

Syllabus

Syllabus: Computational approaches to many-body interactions in materials

1. Many-body interactions in materials from a computational point of view: 

 - Mean-field approaches, the Hartree-Fock approximation

    - Wavefunction-based approaches

    - Model Hamiltonian approaches

    - Electronic-structure approaches

2. Density Functional Theory and Many-Body Perturbation Theory - overview

3. Computing excitations in materials: 

  - Single particle excitations- the dielectric function

  - Lattice vibrations and phonons 

  - Magnetic excitations

  - Optical excitations and excitons: comparison of various theoretical approaches

4. Computational approaches to transport in materials  

Learning Outcomes

Upon successful completion of this course students should be able to: 

- Be familiar with computational approaches to calculate materials electronic and optical properties.

- Be familiar with theoretical developments and proofs to computational approaches of many-body phenomena.

- Understand electronic and excitonic bandstructures and their implications.

- Be able to apply simple codes of bandstructure approaches.

Reading List

Marvin L. Cohen and Steven G. Louie, Fundamentals of Condensed Matter Physics

Robert G. Parr and Weitao Yang, Density-Functional Theory of Atoms and Molecules

 

Website

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