31248 - SOLIDS
616 - Máster en Química Teórica y Modelización Computacional (2013)
651 - Máster Erasmus Mundus en Química Teórica y Modelización Computacional
748 -
751 - Máster en Química Teórica y Modelización Computacional Europeo
762 -
1.12.1. Competences
BASIC AND GENERAL COMPETENCES
CB6 – Students possess and understand knowledge that provides a basis or opportunity to be original in the development and/or application of ideas, often in a research context.
CB7 - Students know how to apply the acquired knowledge and their problem solving capacity in new or little known environments within broader (or multidisciplinary) contexts related to their area of study.
CB9 - Students know how to communicate their conclusions and the knowledge and reasons that support them to specialized and non-specialized audiences in a clear and unambiguous way.
CB10 - Students possess the learning skills that allow them to continue studying in a way that will be self-directed or autonomous.
CG01 - Students are able to foster, in academic and professional contexts, technological and scientific progress within a society based on knowledge and respect for: a) fundamental rights and equal opportunities between men and women, b) The principles of equal opportunities and universal accessibility for persons with disabilities, and c) the values of a culture of peace and democratic values.
CG04 - Students develop a critical thinking and reasoning and know how to communicate them in an egalitarian and non-sexist way both in oral and written form, in their own language and in a foreign language.
CROSS-COMPREHENSIVE COMPETENCES
CT03 - Students have the ability of analyze and synthesize in such a way that they can understand, interpret and evaluate the relevant information by assuming with responsibility their own learning or, in the future, the identification of professional exits and employment fields.
SPECIFIC COMPETENCES
CE03 – Students acquire an overview of the different applications of the Theoretical Chemistry and modeling in the fields of Chemistry, Biochemistry, Materials Sciences, Astrophysics and Catalysis.
CE04 - Students understand the theoretical and practical bases of computational techniques with which they can analyze the electronic, morphological and structural structure of a compound and interpret the results adequately.
CE28 - Provide basic methodology for the treatment of periodic systems, crystals and polymers
1.13. Course contents
1. CRYSTALLOGRAPHY
1.1 Symmetry in crystals
1.2 Reciprocal space
2. ELECTRONIC STRUCTURE
2.1 Cluster and periodic models
2.2 Computational methodologies
3. THERMODYNAMICS
3.1 Static approximation and thermal models
3.2 Phase transitions
4. CHEMICAL BONDING
4.1 Scalar field induced topologies in crystals
4.2 Characterization of chemical bonding in solids and relationship to macroscopic properties
5. AB INITIO ELECTRONIC STRUCTURE CALCULATIONS IN SOLIDS
5.1 Comparison of wave function and density functional methods
5.2 From crystallographic data basis to electronic structure calculations
6. THERMODYNAMIC PROPERTIES OF CRYSTALLINE SOLIDS
6.1 E(V) curves and the static model
6.2 Phonons in crystals
7. AB INITIO SIMULATIONS OF STRUCTURAL, THERMODYNAMIC PROPERTIES AND REACTIVITY IN SURFACES
8.1 Cluster and periodic models
8.3 Surface structure and reconstruction
8.2 Adsorption and reactivity in surfaces
8. OPTICAL PROPERTIES
8.1 Quantum chemistry and the macroscopic Maxwell equations
8.2 Applications
9. ELEMENTS OF MOLECULAR AND CRYSTALLINE MAGNETISM
9.1 Model and effective hamiltonians
9.2 Applications
1.14. Course bibliography
[01] L. Kantorovich, "Quantum Theory of the Solid State" (Kluwer, Dordrecht, The Netherlands, 2004).
[02] R. M. Martin, "Electronic Structure: Basic theory and practical methods" (Cambridge UP, Cambridge, UK, 2004).
[03] E. Kaxiras, "Atomic and Electronic Structure of Solids" (Cambridge UP, Cambridge, UK, 2003).
[04] O. Anderson, "Equations of State for Solids in Geophysics and Ceramic Science" (Oxford UP, Oxford, UK, 1995).
[05] A. Otero-de-la-Roza and V. Luaña, "Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation", Phys. Rev. B 84 (2011) 024109.
[06] A. R. Oganov, Ed, "Modern methods of crystal structure prediction" (Wiley-VCH, 2011).
[07] J. P. Poirier, "Introduction to the Physics of the Earth's Interior" (Cambridge UP, Cambridge, UK, 2000).
[08] B. Bersuker, "The Jahn-Teller effect" (Cambridge UP, Cambridge, UK, 2006).
[09] E. R. Johnson, S. Keinan, P. Mori-Sanchez, J. Contreras-Garcia, A. J. Cohen, and W. Yang, “Revealing Noncovalent Interactions”, J. Am. Chem. Soc. 132 , 6498 (2010)
[10] B. Silvi, A. Savin, “Classification of chemical bonds based on the topological analysis of electron localization functions”, Nature 371, 683 (1994)
[11] J. Contreras-Garcia, A. M. Pendas, B. Silvi, J. M. Recio, “Computation of local and global properties of the ELF topology in crystals”, J. Theor. Chem. Comp. 113, 1068 (2009)
[12] A. Otero-de-la-Roza, J. Contreras-Garcia, E. R. Johnson, “Revealing non-covalent interactions in solids, NCI plots revisited” Phys. Chem. Chem. Phys. 14, 12165 (2012)
[13] P. García-Fernández, J. Wojdel, J. Iñiguez and J. Junquera “Second-principles method for materials simulations including electron and lattice degrees of freedom” Phys. Rev. B 93, 195137 (2016)
[14] M. S. Dresselhaus, G. Dresselhaus, A. Jorio “Group Theory: Applications to the Physics of Condensed Matter” (Springer, 2007)
[15] J.L. Whitten and H. Yang, “Theory of Chemisorption and reactions on metal surfaces” Surf. Sci. rep. 24, 59 (1996)
[16] A. R. Leach, "Molecular modeling" (Prentice Hall, 2001).
[17] T. Schlick,"Molecular modeling and simulation" (Springer, 2002).
[18] D. Marx and J. Hutter, "Ab initio molecular dynamics: Theory and implementation", in "Modern methods and algorithms on quantum chemistry" by J. Grotendorst (Ed.), (John von Neumann Institute, NIC series vol. 1 \& 3, 2000).
[19] C. Fiolhais, F. Nogueira and M. A. L. Marques, Eds. "A Primer in Density Functional Theory", (Springer, Heidelberg, 2003).
[20] R. Dronskowski "Computational Chemistry of Solid State Materials" (Wiley-VCH, 2005).
[21] P. Huang, and E. A. Carter, "Advances in Correlated Electronic Structure Methods for Solids, Surfaces and Nanostructures", Ann. Rev. Phys. Chem. 59 (2008) 261.
[22] G. Pacchioni, A. M. Ferrari, A. M. Márquez, and F. Illas, "Importance of Madelung Potential in Quantum Chemical Modeling of Ionic Surfaces", J. Comput. Chem. 18 (1997) 617.
[23] J. N. Norskov, F. Abild-Pedersen, F. Studt, and T. Bligaard "Density functional theory in surface chemistry and catalysis" PNAS 108 (2011) 937-943.
[24] F. Yang, J. Graciani, J. Evans, P. Liu, J. Hrbek, J. Fernández. Sanz, and J. A. Rodríguez, "CO oxidation on inverse CeOx/Cu(111) Catalysts: High catalytic activity and ceria-promoted dissociation of O2", J. Am. Chem. Soc. 133 (2011) 3444.
[25] C. de Graaf, R. Broer, “Magnetic Interactions in Molecules and Solids” Second volume of the textbooks of the TCCM Master. (Springer 2015).
[26] J. P. Malrieu, R. Caballol, C. J. Calzado, C. de Graaf, N. Guihéry “Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians”, Chemical Reviews 114, 429-492 (2014).