Hands on Workshop on
Advanced Functionalities in Density Functional Theory Calculations
May 18 to 22, 2015
Marco Buongiorno Nardelli, University of North Texas, USA
Arrigo Calzolari, CNR-NANO, Modena, Italy and University of North Texas, USA
The computational modeling of the properties of materials and nanostructures has become a fundamental component for the success of nanotechnology and materials science and a modern scientist needs to master the most important simulation techniques for a synergistic integration of theory, modeling and experiments and accelerate materials discovery and innovation.
This short course will focus on computational tools recently developed for Density Functional Theory simulations for a more efficient and accurate prediction of physical quantities as measured in experiments:
Monday - Introduction to Density Functional Theory - Basic algorithms and functionalities (this is intended for students with no prior experience in electronic structure calculations)
Tuesday - Electronic and transport properties from atomic basis representations
Wednesday - Lattice dynamics, dielectric properties and vibrational spectroscopies from joint finite-difference/finite-field schemes
Thursday - Excitation spectra and optical properties from time-dependent DFT
Friday - Extra hands-on and Q&A
The lectures will be integrated with computer laboratories and hands-on exercises in which participants will be asked to simulate properties of real physical systems using state-of-the-art software packages for electronic structure simulations. The short course will be designed with a strong focus on applications however a background in quantum mechanics and solid state physics is recommended.
Marco Buongiorno Nardelli is a University Distinguished Research Professor with a dual appointment in the Departments of Physics and Department of Chemistry and a member of iARTA (Initiative of Advanced Research for Technology in the Arts) at the University of North Texas. His group is a member of the AFLOW consortium, a distributed materials genome properties repository from high-throughput ab-initio calculation ( Prof. Buongiorno Nardelli is a Fellow of the American Physical Society and of the Institute of Physics, a composer, flutist and a Parma Recordings artist.
Arrigo Calzolari is a senior researcher at the Institute of Nanoscience of the National Research Council of Italy (CNR-NANO). He is adjunct Professor Physics Dept., University of North Texas and external collaborator at SISSA in Trieste. His research activity is focused on the ab initio study - within the Density Functional Theory (DFT) framework and beyond (TDDFT, DFPT) - of the electronic, optical, vibrationaland transport properties of nanostructures and interfaces, for energy conversion and nanotechnology applications.
Organizers Marilia J. Caldas (IFUSP) and Rodrigo B. Capaz (IF-UFRJ)
Support American Physical Society and Sociedade Brasileira de Física
HostInstituto de Física da Universidade de São PauloTechnical SupportLCCA-STI-USP
Registration
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