Responsible persons:
 Teaching assistant: Assoc. Prof. Dr. Pham Vu Nhat
 Operation assistant: Dr. Nguyen Quoc Chau Thanh
Lecturers:
 Prof. Dr. Daniel Escudero Masa, KU Leuven, Belgium
 Assoc. Prof. Dr. Pham Vu Nhat, Can Tho University, Vietnam
Learning outcomes:
Upon completion of this course, the students are expected to be able to:
 Understand different approximation techniques used in molecular quantum mechanics;
 Identify and explain the main similarities and differences between computational approaches;
 Design and perform simple simulations using techniques appropriate to existing conditions;
 Interpret the calculated results;
 Critically read the current scientific literature on computational modeling and simulations.
Prospective students:
The students are familiar with the contents of basic quantum chemistry/physics.
 Bachelor degree students in Physic, Chemistry, Medicinal Chemistry
 Engineering students in Material Sciences
 Interested students (undergraduate, graduate) from other related fields
Course outline:
 This course consists of 4 topics, including:
 Potential Energy Surfaces and BornOppenheimer approximation
 The HartreeFock SCF method Part I & Part II
 Basis sets
 The post HartreeFock methods Part I & Part II
Tentative schedule for the Molecular and Materials Modeling course
Time (Vietnam) 
Topic 
Activity 
Thursday 9/12/2021 14:00 – 16:00 
Potential Energy Surfaces and BornOppenheimer approximation

Prof. Daniel Escudero Masa:  Introduce himself and say few words of welcome Dr. Pham Vu Nhat:  Stream the prerecorded videos of Prof. Daniel Escudero Masa  Discussion 
Friday 10/12/2021 14:00 – 16:00 
The HartreeFock SCF method Part I 
Dr. Pham Vu Nhat:  Stream the prerecorded videos of Prof. Daniel Escudero Masa  Discussion 
Tuesday 14/12/2021 14:00 – 16:00 
The HartreeFock SCF method Part II 
Dr. Pham Vu Nhat:  Stream the prerecorded videos of Prof. Daniel Escudero Masa  Discussion 
Friday 17/12/2021 14:00 – 16:00 
Basis sets 
Dr. Pham Vu Nhat:  Stream the prerecorded videos of Prof. Daniel Escudero Masa  Discussion 
Two weeks winter break 

Wednesday 05/01/2022 14:00 – 16:00 
Discussion and Q&A Session 
Prof. Daniel Escudero Masa Dr. Pham Vu Nhat 
Friday 07/01/2021 14:00 – 16:00 
The post HartreeFock methods Part I 
Dr. Pham Vu Nhat:  Stream the prerecorded videos of Prof. Daniel Escudero Masa  Discussion 
Tuesday 11/01/2022 14:00 – 16:00 
The post HartreeFock methods Part II 
Dr. Pham Vu Nhat:  Stream the prerecorded videos of Prof. Daniel Escudero Masa  Discussion 
Friday 14/01/2021 14:00 – 16:00 
Discussion and Q&A Session 
Prof. Daniel Escudero Masa Dr. Pham Vu Nhat 