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Week - 1 |
Introduction to Computation and Modelling in Nanotechnology,
General introduction to atomistic modelling methods |
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Week - 2 |
Fundamentals of Computer Simulations, Types of simulations, scales, and basic concepts
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Week - 3 |
Quantum Mechanics and Electronic Structure Calculations, Schrödinger equation and fundamental approaches
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Week - 4 |
Introduction to Density Functional Theory (DFT), Basic principles and the Kohn–Sham approach
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Week - 5 |
DFT Calculation Methods and Approaches, Basis sets, pseudopotentials, and exchange-correlation functionals
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Week - 6 |
Calculation of Electronic Properties of Nanomaterials, Band structures, density of states, and charge distributions
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Week - 7 |
Investigation of Mechanical Properties of Nanomaterials Using DFT, Elastic properties and strain analyses
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Week - 8 |
Thermal and Dynamical Properties of Nanomaterials, Phonons, vibrational modes, and stability analyses
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Week - 9 |
Introduction to Molecular Dynamics Simulations, Fundamental algorithms and equations of motion
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Week - 10 |
Classical Force Fields and Potentials, Lennard-Jones, EAM, Tersoff, and ReaxFF potentials
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Week - 11 |
Force Field Development for Nanomaterials, Parameter optimization and validation methods
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Week - 12 |
Thermal and Dynamical Analyses Using Molecular Dynamics, Diffusion, temperature effects, and phase behavior
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Week - 13 |
Determination of Mechanical Properties Using Molecular Dynamics, Tensile, compression, and deformation simulations
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Week - 14 |
Current Applications and Project Presentations, Examples of multiscale modelling in nanomaterials and student presentations
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Eskisehir Technical University Info Package