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Program and Calendar -  Prof. Pablo Ordejón

  1.  Lecture 1:   Monday June 17, 10 to 12 am, room L1.4 

    Fundaments of Computer Simulations in Materials: Overall View.

    - Sampling the configuration space:  Monte Carlo and Molecular Dynamics

    - Solving the quantum mechanical problem:  approximations

    - Density Functional Theory and beyond

 

  1. Lecture 2:    Friday June 21, 10 to 12 am, room L1.6

    Electronic Transport in Nanoscale Devices

    - Landauer Formulation

    - Non-Equillibrium Green's Functions and Density Functional Theory

    - Applications to molecular electronics and nanoscale devices

     

  2. Lecture 3: Monday June 24, 10 to 12 am, room L1.6

    Thermal transport in Materials:  Thermal conductivity

    - Approaches to compute Thermal Conductivity from First Principles

    - Application to bulk crystals and disordered materials and liquids

    - Applications in nanostructures

 

  1. Lecture 4: Thursday June 27, 10 to 12 am, room L1.6

    Simulations of the electrochemical interface

    - Complexity of the interface between electrolytes and electrodes

    - Approaches to address electrochemical processes from first principles

    - Application cases

 

  1. Lecture 5:  Thursday July 4, 10 to 12 am, room L1.6  

    Open topics (to be discussed with the students)