Computational spectroscopy using Quantum Espresso and related codes
SISSA, Trieste, Italy
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In nanoscience the study and characterization of materials is possible thanks to the availability of a large set of experimental probes. However, a full understanding of these requires accurate modeling. With the use of state-of-the-art materials modeling codes, it is now possible to simulate from first-principles several experimental spectroscopies.
With this tutorial, we want to give the basis for the simulation of spectra in complex molecular and nanostructured systems using approaches based on density functional theory, including "beyond-DFT" methods such as time-dependent DFT and many-body perturbation theory, implemented on a pseudo-potential plane-waves basis framework.
We will focus on a comprehensive set of probes, such as:
- vibrational spectroscopies:neutron, infrared, Raman;
- spectroscopies involving core-electron excitations: x-ray absorption and x-ray photoemission;
- responses to magnetic fields: NMR and EPR spectroscopies;
- optical and electron spectroscopies: direct and inverse photoemission and light absorption.
As the final goal of theoretical spectroscopy is the comparison with the corresponding experimental results, we will also provide a brief introduction from the experimental point of view. As the possibility of performing such calculations in large model structures has been due to the introduction of new algorithms, we will also focus on the recent advances in electronic structure techniques.
For the practical sessions, we will mainly use the packages of the Quantum-Espresso distribution.
We plan to cover the accomodation expenses of all the partecipants. Applications should be submitted before May 1st 2010. Decisions about acceptance will be communicated shortly thereafter.
Davide Ceresoli (CNR-ISTM) - Organiser
Paolo Umari (University of Padova) - Organiser
David Prendergast (The Molecular Foundry, Lawrence Berkeley National Laboratory) - Organiser