Computational Modelling Group

Valerio Vitale

Postgraduate Research Student
Electronics and Computer Science (FPAS)
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I obtained an equivalent First Class honours degree in Chemical Engineering at Universita' di Napoli Federico II in the 2012. During my master I studied the structural and electronic properties of Au chains on the Ge(001) surface with canonical plane-waves DFT simulations (Quantum ESPRESSO[1]). After that, I won a studentship for an integrated four-year PhD project at the Doctoral Training Center of the Institute for Complex Systems Simulation. My main interest is the study of the properties of materials and the way to implement new algorithms to predict such properties. Although the equations for describing the behavior of materials from first principles are known, the wide range of complex phenomena arising from such equations are not always well understood. This is very true for example for biological systems. I am currently working on the development of novel methods for the calculation of vibrational spectra of (bio)molecules both in gas and condensed phase within the ONETEP[2] framework. My long-term project for the PhD is twofold. Firstly, I will focus on the implementation of new methods based on finite temperature DFT to extend the linear-scale behavior of DFT to metallic systems. Secondly, I will use a DFT approach to predict the complex magnetic behavior of some metal alloys. Consequently, the information obtained from this step will in turn be used to run higher level simulations in NMAG[3] on metallic films. This is a first step to combine results from different approaches that describe systems at different time and spatial scales, in order to obtain a unified (experiment-free) computational approach.

[1] Paolo Giannozzi et al 2009 J. Phys.: Condens. Matter 21 395502

[2] C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne, J. Chem. Phys. 122, 084119 (2005)

[3] Thomas Fischbacher, Matteo Franchin, Giuliano Bordignon, and Hans Fangohr. IEEE Transactions on Magnetics, 43, 6, 2896-2898 (2007)

Working with...

Hans Fangohr
Professor, Engineering Sciences (FEE)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)