8 ECTS credits
240 h study time

Offer 1 with catalog number 4023198FNR for all students in the 2nd semester at a (F) Master - specialised level.

Semester
2nd semester
Enrollment based on exam contract
Impossible
Grading method
Grading (scale from 0 to 20)
Can retake in second session
Yes
Taught in
English
Partnership Agreement
Under interuniversity agreement for degree program
Faculty
Faculty of Sciences and Bioengineering Sciences
Department
Faculty of Sciences and Bioengineering Sciences
Educational team
Patrick Bultinck (course titular)
Activities and contact hours

15 contact hours Lecture
60 contact hours Seminar, Exercises or Practicals
60 contact hours Independent or External Form of Study
Course Content

This course aims at elucidating how quantum chemical theories are brought to practice in a modern computing environment by introducing students to modern programming techniques in many body physics and chemistry. Students will learn how to implement methods based on expansions of Slater determinants with emphasis on: 

Computational chemistry : Best practices  

-Linear algebraic techniques 

-collaborative tools 

-version control 

-testing and code coverage 

-continuous integration 

- documentation 

-build systems 

-software design 

Integrals  

-overlap 

-kinetic and dipole  

-libint & PSI4 

Self consistent field procedures 

-RHF 

-UHF 

-ROHF 

-DIIS 

Correlated quantum chemical methods 

Perturbation theory on Hartree-Fock 

-MP2 

Orbital optimization 

Response properties 

-CPHF  

Additional info

Begincompetenties 

Eindcompetenties van Elektronische structuur en symmetrie en spectroscopie, Uitstekende kennis van lineair algebraïsche technieken (Wiskunde I : fundamentele methoden), programmeren. 

 

Reference material: 

Trygve Helgaker Poul Jørgensen Jeppe Olsen: Molecular Electronic Structure Theory – Wiley, 2000. 70 € 

Learning Outcomes

general competencies

  1. De student heeft een geavanceerde kennis van moderne kwantumchemische computationele methodes 

  1. De student is in staat om de methode van theoretische omschrijving tot computationele implementatie te brengen 

  1. De student is in staat om ten volle gebruik te maken van geavanceerde computationele infrastructuur en grootschalige computationele experimenten uit te voeren  

  1. De student beheerst de basis van moderne software ontwikkeling in computational science  

Grading

The final grade is composed based on the following categories:
Other Exam determines 100% of the final mark.

Within the Other Exam category, the following assignments need to be completed:

  • Softwareprojecten with a relative weight of 100 which comprises 100% of the final mark.

Additional info regarding evaluation

Evaluatiemomenten 

Permanente evaluatie 

 

Evaluatievormen bij periodegebonden evaluatie in de eerste examenperiode 

/ 

 

Evaluatievormen bij periodegebonden evaluatie in de tweede examenperiode 

 

Evaluatievormen bij niet-periodegebonden evaluatie 

Softwareprojecten  

 

Tweede examenkans in geval van niet-periodegebonden evaluatie 

Softwareprojecten 

 

Toelichtingen bij de evaluatievormen 

Studenten dienen zelfstandig een opdracht te implementeren en deze te presenteren  

 

 

Eindscoreberekening 

 

100% op het zelfstandig werk wat betreft het voldoen aan goede programmeertechnieken en correctheid van het resultaat

Allowed unsatisfactory mark
The supplementary Teaching and Examination Regulations of your faculty stipulate whether an allowed unsatisfactory mark for this programme unit is permitted.

Academic context

This offer is part of the following study plans:
Master of Chemistry: Chemical Theory, (Bio)Molecular Design and Synthesis