Module C

Summer School XRQTC

Introduction to Solid State Chemistry using CRYSTAL

Ab initio modelling has become an ever-increasing area of interest in solid state chemistry and materials science. Quantum-mechanical study of electronic properties of crystalline systems by means of standard software codes has become a powerful tool for non-specialized users (material scientists, crystallographers, geologists, ...). The main aim of the present course is to introduce the non-specialised potential users to solid state chemistry and quantum-mechanical modellisation of perfect and defective systems using Hartree-Fock, Density Functional Theory and hybrid (e.g. B3LYP, PBE0, …) levels of theory and atomic Gaussian basis sets. To this end, the CRYSTAL06 general-purpose program for the study of periodic solids, will be used to calculate the electronic structure and many different properties of representative materials in a series of practical sessions. No previous experience in using this kind of codes is required.

Ibério de P.R. Moreira and Miquel Llunell
Departament de Química Física &
Institut de Química Teòrica i Computacional,
Universitat de Barcelona
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Speakers:

Ibério de P.R. Moreira
Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Barcelona, Spain
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Miquel Llunell
Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Barcelona, Spain
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Roberto Dovesi
Università degli Studi di Torino – Dipartimento di Chimica Inorganica, Fisica e dei Materiali
Torino, Italy
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Bartolomeo Civalleri
Università degli Studi di Torino – Dipartimento di Chimica Inorganica, Fisica e dei Materiali
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Roberto Orlando
Università degli Studi del Piemonte Orientale "Amedeo Avogadro" – Dipartimento di Scienze e Tecnologie Avanzate
Vercelli, Italy
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Timetable:

Monday 6 to Friday 10 July. Theoretical lectures: Lecture room 202 Practical sessions: computer rooms 2A and 2B

Monday to Friday from 15:00 to 19:30
15.00 - 15.40 Lecture 1
15.50 - 16.30 Lecture 2

Coffee Break*

17.00 - 19.30 Practical Session