CM3296 - Molecular Modelling Theory & Practice

Academic Year 23/24 - Semester 2

Assessments:

• Written Scientific Paper Review: 30%
• Mid-terms: 30%
• Finals: 40%

Lecturer(s) and Tutor(s): A/P Zhang Chun

Course Overview:

• Basic Quantum Mechanics (Schrödinger Equation, Operators)
• Numerical evaluation of derivatives and integrals
• Gaussian-Legendre quadrature
• Cauchy and Residue theorem
• Hartree-Fock method
• Configuration interaction method
• Many-body perturbation method
• Density functional theory
• Bloch theorem
• Green's function

Overall Difficulty: 4

Pace of Course: Too fast

Duration provided to prepare for tutorials: >7 days

Workload of Module (Average Number of hours spent per week):

To learn the content: 7 hours

To complete assignments: 0 hours

What advice would you give to someone considering to take this course?

Anonymous: It was imperative to understand the intro to QM well as it is the foundation for the derivations of the subsequent computational techniques. If you do not understand the QM part, it is easy to get lost during the derivations.

What did you enjoy or find most useful from this course?

Anonymous: The methods and techniques taught in this course can be a good addition to research done in any branch of chemistry.

What aspects of the course did you find most challenging, and why?

Anonymous: This course is highly theoretical in nature and the concepts are difficult to grasp. The lack of tutorial questions impeded the practice of the numerous formulae and methods taught, and it made it difficult to know what types of questions would appear in the midterm and final exams.

What resources did you find most helpful in helping you better understand the course material?

Anonymous: Introduction to Computational Chemistry, Frank Jensen

What other courses do you think should be taken before or concurrently with this course?

Anonymous: CM5235 has significant overlap and includes hands-on application which this course lacks.