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Glossary
Semester (Sem)
1First Semester
2Second Semester
AAnnual course
Educational activities
BIdentifying activities
Language
Course completely offered in italian
Course completely offered in english
--Not available
Innovative teaching
The credits shown next to this symbol indicate the part of the course CFUs provided with Innovative teaching.
These CFUs include:
  • Subject taught jointly with companies or organizations
  • Blended Learning & Flipped Classroom
  • Massive Open Online Courses (MOOC)
  • Soft Skills
Course Details
Context
Academic Year 2017/2018
School School of Industrial and Information Engineering
Name (Bachelor of Science degree)(ord. 270) - MI (347) Chemical Engineering
Track N1L - Ingegneria Chimica
Programme Year 3

Course Details
ID Code 081298
Course Title COMPUTATIONAL QUANTUM METHODS IN MATERIALS ENGINEERING
Course Type Mono-Disciplinary Course
Credits (CFU / ECTS) 5.0
Semester Second Semester
Course Description The purpose of the course is to introduce the students to a critical use of todays computational methods available for the quantum description of materials. Microscopic properties can be nowadays computed with good accuracy. This allows for a better understanding of macroscopic properties of materials. Approximately half of the lectures are held in a computer equipped room where the students personally use the most commonly used computer codes and tools in the field of quantum modeling of materials. The remaining part of the lectures is devoted to the theory upon which the computer codes are based. The detailed list of the theoretical topics follows here below: (1) BornOppenheimer approximation; manybody wavefunction and antisymmetry principle for electrons; Hartree product and Slater determinant; HartreeFock approximation in a two electron system (2) spin expectation value for a Slater determinant; singlets and triplets; HartreeFock approximation in a Nelectron system. LCAO and numerical solution of the HartreeFock equations. Discussion of the physical meaning of orbital energies and available atomic basis sets. (3) Density Functional Theory (DFT). HohenbergKohn theorem and KohnSham method. Electronic structure of crystals and pseudopotential method. (4) Methods for the explicit approximate calculation of electronic correlation: configuration interaction (CI) and manybody perturbation theory (MoellerPlesset, MP2)
Scientific-Disciplinary Sector (SSD)
Educational activities SSD Code SSD Description CFU
B
ING-IND/22
MATERIALS SCIENCE AND TECHNOLOGY
5.0

Schedule, add and removeAlphabetical groupProfessorLanguageCourse details
From (included)To (excluded)
--AZZZZTommasini Matteo Maria Saverio
manifesti v. 3.3.3 / 3.3.3
Area Servizi ICT
06/04/2020