Lectures of First-Principles Simulations of Materials: Fundamentals and Applications to Nano-Electronics, Thermal Transport and Electrochemistry

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

2. 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

    

3. 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

4. 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

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

   Open topics (to be discussed with the students)