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Teaching GuideTerm Faculty of Science |
| Grao en Nanociencia e Nanotecnoloxía |
 Subjects |
| Computational Nanoscience and Nanotechnology |
| Contents |
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| Identifying Data | 2023/24 | |||||||||||||
| Subject | Computational Nanoscience and Nanotechnology | Code | 610G04034 | |||||||||||
| Study programme |
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| Descriptors | Cycle | Period | Year | Type | Credits | |||||||||
| Graduate | 1st four-month period |
Fourth | Obligatory | 6 | ||||||||||
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| Topic | Sub-topic |
| Ab initio methodology (Hartree-Fock and post-HF) | Fundamentals and initial approaches. Hartree-Fock method. Roothan equations. Basis functions. Basis superposition error (BSSE). Correlation energy. Interaction of configurations. Møller-Plesset (MPx) methods. Coupled clustering methods. Self-consistent multiconfiguration methods. QM/MM methods. Use of programs for ab initio calculations. Critical analysis of the results. |
| Density functional theory: Kohn-Sham approximation | Theorems and fundamental equations (Hohenberg-Kohn and Kohn-Sham). Exchange-correlation functional. Jacob's ladder (approximations: local density, generalized gradient and generalized metagradient; orbital-dependent and exact exchange functionals; hybrid functionals). Excited states (TD-DFT). Use of programs for DFT calculations. Critical analysis of the results. |
| Molecular dynamics simulations | Molecular simulation in general. Equations of motion (Verlet's algorithm). Collectives. Interaction potentials. Correlation functions Trajectories. Calculation of properties Molecular coupling. Ab initio molecular dynamics. Use of molecular dynamics and docking programs. Critical analysis of the results. |
| Medium simulation methods: periodic systems | Solvent modeling. Hartree-Fock, post-HF, DFT and molecular dynamics in periodic systems. Application to nanostructured materials: graphene, carbides and carbon, metal/oxide interfaces and molecules on surfaces. Critical analysis of the results. |
| Métodos numéricos para nanotecnoloxía computacional | -Introducción ao método dos elementos finitos. Método de Ritz-Galerkin. Formulación variacional. Elementos finitos dimensión 1. Formulación variacional do problema de valores propios e funcións propias. Aplicación ao cálculo de enerxía mediante o método dos elementos finitos. Elementos finitos de maior dimensión. - Introdución ao método Montecarlo. Procesos estocásticos: procesos markovianos. Método Metropolis (MCM, Markov Chained Monte Carlo). |
| Numerical methods for computational nanotechnology | -Introducción ao método dos elementos finitos. Método de Ritz-Galerkin. Formulación variacional. Elementos finitos dimensión 1. Formulación variacional do problema de valores propios e funcións propias. Aplicación ao cálculo de enerxía mediante o método dos elementos finitos. Elementos finitos de maior dimensión. - Introdución ao método Montecarlo. Procesos estocásticos: procesos markovianos. Método Metropolis (MCM, Markov Chained Monte Carlo). |
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