Admission requirements
Core course in MSc Chemistry – Energy & Sustainability; elective course in MSc Chemistry – Chemical Biology, MSc Life Science and Technology and MSc Physics.
Students with a BSc degree in MST with a major in Chemistry have enough background knowledge for the CCMS course. Other students should have a basic knowledge of molecular quantum mechanics (Hermitian operators, Schrödinger equation, concept of atomic and molecular orbitals, meaning of the wave function) and linear algebra (systems of linear equations, matrices, eigenvalues and eigenvectors).
There is an online, voluntary revision-lecture before the start of the actual lecture series, covering the most important prerequisites and giving a reminder of knowledge needed in the course. This voluntary lecture is strongly recommended for LST students and those who feel that their last quantum mechanics course is already long ago.
This course was previously given under the name Modern Quantum Chemistry (MQC), uSis code 4423MQCL4. This course cannot be combined with MQC in a programme or used in a MSc programme when MQC was taken in the BSc programme.
Description
Computational chemistry is nowadays an indispensable tool to complement experiments and to provide atomic-scale explanations for the chemistry we observe around us. It increasingly even enables the prediction of molecular and material properties.
This course will cover some of the most relevant computational tools (see Course objectives below) and discuss their implementation. The course will provide students with the necessary means to setup and perform simulations to answer questions in chemistry. To this end, the course will combine traditional lectures covering the theoretical background, computational exercises and computer exercises, as well as larger computer labs.
The methods covered will include correlated electronic structure methods, density functional theory, molecular dynamics simulations and the description of non-adiabatic effects.
Course objectives
At the end of the course students will be able to:
Speak the language of modern computational chemistry and thus be able to read, use and analyze a scientific computational chemistry article from the current literature.
Assess and reason the range of applicability of the various electronic structure methods** and dynamics methods***
Choose appropriate simulation settings to address a specific chemical question and be able to argue this choice.
Interpret equations and ansatzes relevant to the methods discussed and be able to apply them.
Explain the (theoretical foundation of) the methods discussed, their implementation and the approximations that lead to these methods.
Relate the theoretical foundations and approximations to the applicability/accuracy of a method, as well as to the parameters that must be chosen when performing a calculation.
Design and perform simulations/calculations to address a specific chemical problem/open question.
Report the results of simulations/calculations in a paper-like style and
Be able to critically assess the quality/reliability of the results.
** Electronic structure methods discussed include: Hartree-Fock, correlated electronic structure methods (configuration interaction, (multi-configurational) self-consistent field and coupled cluster), and density functional theory.
*** Dynamics methods discussed include: molecular mechanics, molecular dynamics, ab initio molecular dynamics, quantum-mechanics in molecular-mechanics (QM/MM), non-adiabatic molecular dynamics.
Timetable
Schedule information can be found on the website of the programmes.
In MyTimetable, you can find all course and programme schedules, allowing you to create your personal timetable. Activities for which you have enrolled via MyStudyMap will automatically appear in your timetable.
Additionally, you can easily link MyTimetable to a calendar app on your phone, and schedule changes will be automatically updated in your calendar. You can also choose to receive email notifications about schedule changes. You can enable notifications in Settings after logging in.
Questions? Watch the video, read the instructions, or contact the ISSC helpdesk.
Note: Joint Degree students from Leiden/Delft need to combine information from both the Leiden and Delft MyTimetables to see a complete schedule. This video explains how to do it.
Mode of instruction
Lectures, videos and lecture notes for (home-)study, homework assignments, computer labs sessions, discussions.
For on-campus lectures, students need to bring their own laptop.
Assessment method
1) Written examination (70%). The written exam will be an open book exam.
2) Reports on computer exercises (30%)
3) Homework exercises (bonus)
In the first part of the lecture series, computer labs and exercises will be integrated into the lectures. These lab sessions do not require a written report. Active participation in these lectures is, however, considered mandatory. Students participating in less than 50% of these classes can be excluded from the exam.
In the second part of the lecture series, computer labs will be held in two dedicated lab sessions. Presence at these lab sessions is considered mandatory. Students not participating in these labs without discussing this a priori with the lecturers can be excluded from the exam. The lab reports to these sessions make up 30% of the final grade.
A minimum grade of 5.0 is needed for both written examination and lab reports to be able to pass the course.
Reading list
Essentials of Computational Chemistry: Theories and Models, 2nd Edition; Christopher J. Cramer, Wiley, 2004. Lecture notes, articles, exercises, additional material will be provided on Brightspace
Registration
As a student, you are responsible for enrolling on time through MyStudyMap.
In this short video, you can see step-by-step how to enrol for courses in MyStudyMap.
Extensive information about the operation of MyStudyMap can be found here.
There are two enrolment periods per year:
Enrolment for the fall opens in July
Enrolment for the spring opens in December
See this page for more information about deadlines and enrolling for courses and exams.
Note:
It is mandatory to enrol for all activities of a course that you are going to follow.
Your enrolment is only complete when you submit your course planning in the ‘Ready for enrolment’ tab by clicking ‘Send’.
Not being enrolled for an exam/resit means that you are not allowed to participate in the exam/resit.
Contact
Dr. Francesco Buda, Dr. Katharina Doblhoff-Dier
Remarks
Assignments and deadlines are communicated via Brightspace.
According to OER article 4.8, students are entitled to view their marked examination for a period of 30 days following the publication of the results of a written examination. Students should contact the lecturer to make an appointment for such an inspection session.
Software
Starting from the 2024/2025 academic year, the Faculty of Science will use the software distribution platform Academic Software. Through this platform, you can access the software needed for specific courses in your studies. For some software, your laptop must meet certain system requirements, which will be specified with the software. It is important to install the software before the start of the course. More information about the laptop requirements can be found on the student website.