4 ECTS credits
115 u studietijd
Aanbieding 1 met studiegidsnummer 4023191FNR voor alle studenten in het 2e semester met een gespecialiseerd master niveau.
HOC:
Introduction: Schrödinger equation, Born-Oppenheimer approximation, antisymmetry principle, Hartree product, Slater determinant
The Hartree-Fock method: energy of a Slater determinant, minimization of the energy, the Hartree-Fock equations and their solutions, the Roothaan equations (RHF), the Pople-Nesbet equations (UHF)
Electron correlation
Multiconfigurational Self-Consistent Field theory (MCSCF)
Configuration Interaction (CI)
Møller-Plesset perturbation theory
Coupled-Cluster theory (CC)
WPO:
Both exercises on paper and computer exercises, using the Gaussian09 computational chemistry software, will be prepared on the different topics as discussed in the oral lectures. This will help digest the theory and provide a more profound understanding of the underlying principles of the electronic structure methods.
The main study material consists of the slides during the lectures that will be provided via the CANVAS learning platform and the exercises solved during the WPO sessions.
The slides and exercises are largely based on the following textbooks:
A. Szabo and N. S. Ostlund, “Modern Quantum Chemistry”, Dover publications Inc, 1996.
F. Jensen, "Introduction to computational chemistry", Second Edition, Wiley, 2007.
C. J. Cramer, "Essentials of Computational Chemistry: Theories and models", Wiley, 2004.
Aim of the course:
The area of molecular modeling includes a series of theoretical methods and computational techniques to model and predict the behavior of molecules. These techniques are used in computational chemistry, computational biology and materials science to study molecular systems, ranging from small chemical systems to large biological molecules and materials.
This course focuses more particularly on the so-called wave-function methods that allow solving the time-independent Schrödinger equation within the Born-Oppenheimer approximation and determining the electronic energy (and all other properties via the wave function) of (especially strongly correlated) small to larger-sized molecular systems, depending on the chosen wave-function method.
The first part of the course explains and derives in detail the most basic wave-function method for N-electron systems, namely the Hartree-Fock method. The second part of the course introduces electron-correlation methods, the so-called post-Hartree-Fock methods. With the current increase in computational power, accurate but computationally expensive methods, such as coupled-cluster methods and multiconfigurational self-consistent field theory methods, are now becoming more and more available to tackle chemical problems on larger systems. The main aim of the course is to provide the necessary theoretical background on the aforementioned wave-function based electronic structure methods.
Competences:
The student gains knowledge and insight into both basic and advanced wave-function based electronic-structure methods to model the behavior of chemical systems.
The student can critically judge the different methods and their results (quality and chemical accuracy vs. computational demand).
The student learns to distinguish the suitability and necessity of the computational methods in their application to molecules and particular chemical problems, specifically where electron correlation plays a critical role.
De beoordeling bestaat uit volgende opdrachtcategorieën:
Examen Andere bepaalt 100% van het eindcijfer
Binnen de categorie Examen Andere dient men volgende opdrachten af te werken:
The evaluation consists of two parts:
a written preparation, followed by an oral examination
an oral discussion on a research paper, chosen by the student or provided by the lecturer, and relevant to one the topics
The written and oral examination determines 75% of the final grade. In this examination, multiple questions covering all topics will be asked, in which both mathematical derivations and a deeper understanding of the underlying principles of the wave-function methods will be tested
In addition, the student will present a research paper discussing the goal of the paper and the relevance and importance of wave-function methods for the examined molecular systems. The presentation is held before the examination period and accounts for 25% of the final grade.
Deze aanbieding maakt deel uit van de volgende studieplannen:
Master of Chemistry: Chemical Theory, (Bio)Molecular Design and Synthesis (enkel aangeboden in het Engels)