蘑菇直播

Osaamistavoitteet

The course aims at providing the student with a detailed understanding of modern quantum chemistry methods and the necessary skills to apply these methods in a meaningful way to chemical problems.

Suoritustavat

The students will carry out a one-to-two week Computational Chemistry project in which he or she will apply quantum chemistry methods to reproduce results from older literature and validate those findings with more advanced calculations that possible on today's computer hardware.

The student will write a report about this project, in which also the methods are discussed and motivated.

厂颈蝉盲濒迟枚

Mathematical foundations of quantum chemical methods, Hartree Fock Theory, Perturbation Theory, Configuration Interaction, Density functional theory, semi empirical methods (MNDO, AM1, PM3), Quantum Monte Carlo.

In addition practical skills in performing calculations will be trained in two tutorial sessions.

尝颈蝉盲迟颈别诲辞迟

28 lecture hours and 4 demo hours.

Oppimateriaalit

Handouts & textbook

Kirjallisuus

Arviointiperusteet

To pass the course, the students needs to demonstrate in the report and discussion that he or she understands the basic concepts and can motivate the choice of the method used in the project.

Arvosanakohtaiset arviointiperusteet

Pass: Understanding of the basic concepts, demonstrated skill to choose a method and perform the computation.

Fail: No understanding

Esitietovaatimukset

KEMS412, symmetria ja ryhm盲teoria kemiassa tai vastaavat tiedot
KEMS401 kvanttikemia (voi suorittaa samaan aikaan) tai vastaava kurssi