Quantum Chemistry 2: Theory and DFT simulations

Course goals

Upon completion of this course the students will:
1. Learn how to use quantum chemistry theory and techniques to understand and compute the structural and electronic properties of molecules and solids. Learn fundamental concepts in quantum chemistry with a complementary approach: descriptive, mathematical, and computational. Become skilled in the theoretical, mathematical and computational techniques and use this synergy to model the chemical and physical properties of realistic molecules and solids.
2. Learn how to use an open-source computer code (SIESTA) to perform accurate Density Functional Theory simulations. The students will learn to identify the relevant simulation parameters and tune them to a predefined target accuracy to compute physical and chemical material properties (i.e. perform a convergence study).
3. Hone their ability to present their results in the style of a scientific report written in scientific English language, including exhaustive explanation of their logical and computational workflow, appropriate graphical representation of their results, and interpretation and critically assessment of the quality of their results, and comparison of their results with those available in the scientific literature.
4. Use the Linux operating system, bash/shell scripting, use of command line, use of python scripts to pre- and post-process data, data plotting and analysis.
5. Able to mathematical prove the foundational theorems of DFT, such as the Honenberg-Kohn theorem and the Kohn-Sham approach. Learn and use mathematical concepts of functional, functional derivative, variational theorem. Perform analytical calculations related to quantum chemistry.
6. Learn approximate electronic structure methods (tight-binding approximation) and how to use DFT to compute chemical relevant quantities e.g. catalysis, use the nudged elastic bands method to identify a reaction path, and molecular dynamics simulations.

Content

Density Functional Theory (DFT) is a computational quantum mechanical modelling method frequently used in physics, chemistry and materials science to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. The course introduces the student to the many possibilities of the DFT modeling method. Basic principles, such as the Kohn-Sham framework and the concept of exchange-correlation functional, on which DFT is based, are discussed in depth. The SIESTA computer programme will be made available. SIESTA can be used to model atoms, large molecules, nanowires, nanotubes, surfaces, heterostructures, two-dimensional layered materials and solids. Various calculations will be covered by using this programme. The basic quantum chemistry theory will be reviewed and expanded to enable the students to master both theoretical and computational tools.

Upon completion of this course the students will learn how to use quantum chemistry theory and techniques to understand and compute the structural and electronic properties of molecules and solids. The aim is to learn the fundamental concepts in quantum chemistry with a complementary approach: descriptive, mathematical, and computational. The important objective of the course is for students to become skilled in the theoretical, mathematical and computational techniques and use this synergy to understand how to model the chemical and physical properties of realistic molecules and solids. Throughout the course, an open-source computer code (SIESTA) will be used. The students will learn to identify the relevant simulation parameters and tune them to a predefined target accuracy to compute physical and chemical material properties. The students will hone their ability to present their results in the style of a scientific report (written in scientific-style English), including exhaustive explanation of their logical and computational workflow, appropriate graphical representation of their results, and interpretation and critically assessment of the quality of their results.

The TDFT course is part of the leerlijn Quantum Chemistry, which builds upon the knowledge acquired in Kwantumchemie en anorganische chemie (SK-BKWAN) and the supporting Math & Physics courses of year 1 and 2 (SK-BWSNK1, SK-BWSNK2 & SK-B2WDMM)