The theoretical simulation of materials has gained much interest in recent times thanks to the accuracy achieved by state of the art techniques and to the technological need for advanced materials. This field is well known, and a large number of courses and tutorials exist, mainly focused on audiences with strong backgrounds on Solid State Physics. Fewer possibilities exist, on the other hand, for a growing community of theoretical and computational chemists that are offering a much needed, complementary point of view. Schools on ab initio materials simulation specifically oriented for this community, that offer an appropriate combination of theoretical background and practical sesions, are thus in need. In our long-lasting teaching experience on this subject at Master or Ph.D. level for these audiences it has become clear that the subject requires this theory/practice combination if the students are to fully understand concepts and methods.
Even though there now exist a rather large number of computational codes that allow for the simulation of pure and defective crystals, surface and transport properties, and even reactive processes in the bulk and at interfaces, research proficiency with them can only be achieved after adequate training. Getting familiar with differente codes and their possibilities through practice becomes thus an essential ingredient for students. This proposal merges theory and practice in almost equal amounts. This Tutorial on "Theoretical Solid State Chemistry" will be part of the European Master in Theoretical Chemistry and Computational Modelling (EMTCCM, see details at www.emtcccm.org) for first year Spanish Students, but it will be open to participants not involved in the master. Our goal is to offer our experience teaching this subject not only to the students doing the EMTCCM master in Spain, but also to other European master or doctorate students. One of the aims of this course will be the reinforcement of contacts with other Masters and European initiatives.
The level of the course corresponds to master or doctorate students in areas of physics and chemistry. For Spanish students of the EMTCCM master, this course will be a part of an optional subject. We expect to have around 10 students coming from this master, but the number of students in the proposed tutorial can be up to 40. There is a previous experience in the organization of a TCCM school in ZCAM on Excited States in June 2011. That tutorial was sponsored by the master and the COST action CMT0702, and counted with 41 students registered coming from 12 different european countries. This course is also proposed this year as a ZCAM tutorial with which we expect to share some students.
The tutorial will cover several aspects of the theoretical simulation of materials, with particular focus on chemical applications. We intend to review several hot topics in solid state chemistry, including molecular packing and chemical bonding in real space, review the state of the art codes of the calculation of the electronic properties of solids and surfaces, provide an account of how to simulate thermodynamic properties of solids, review symmetry and crystallographic tools in crystal chemistry research, and review the simulation techniques of magnetic and optical properties of impurities and structural instabilities in solids.
The approach will be multidisciplinary, including theoretical lectures on quantum physics and chemistry of solids, and practical sessions with different codes.
The tutorial will be organized in 5 theoretical sessions of 5 hours a 4 practical ones of four hours in the computer lab. A first lecture will be devoted to hot topics in solid state chemistry. Two lectures will be focused on the simulation of the electronic structure of solids and surfaces and on obtaining from them their thermodynamic properteis. Finally, two lectures will be devoted to symmetry tools and to optical and magnetic properteis of impurities, including structural instabilities. As the practical sessions are concerned, the first will cover the use of bulk and surface codes, the second the computation of phonon structures and quasiharmonic properties of selected systems, the third to defect and surface properties with supercell and cluster approaches, and the fourth to Carr-Parrinello and dynamical calculations.