CaSToRC, the HPC National Competence Centre,
 invites you to the EuroCC and SimEA Online Seminar Series

Abstract

Typical first-principles (parameter free) calculations of the optoelectronic properties of solids are performed by describing the nuclei as classical particles clamped at their crystallographic positions. This approximation undermines the accuracy of predicting materials properties at, or above, room temperature, since it misses quantum nuclear and thermal effects [1]. Recently, an ex-novo approach, namely the special displacement method (SDM) [2,3], has been developed to include these effects in state-of-the-art electronic-structure calculations.

In this talk, the speaker will demonstrate how high-performance computing in conjunction with SDM can advance the field of electronic-structure calculations to explore novel emergent phenomena arising from the interplay of electron-phonon interactions. He will present some applications of SDM, including the calculation of full temperature-dependent band structures and optical spectra of crystalline and nano-crystalline quantum systems [2,3,4]. SDM holds promise for high-throughput calculations of many material’s properties at finite temperature.

[1] F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).
[2] M. Zacharias, and F. Giustino, Phys. Rev. B 89, 075125 (2016).
[3] M. Zacharias, and F. Giustino, Phys. Rev. Res. 2, 013357 (2020).
[4] M. Zacharias, and P. C. Kelires, Phys. Rev. B 101, 245122 (2020).

About the Speaker

Marios Zacharias is a post-doctoral researcher at the Cyprus University of Technology working in the "Research Unit of Nanostructured Materials" of Prof. P. C. Kelires. He was ranked the best M.Sci. student in the 2013 Physics cohort at the University College London (UCL), United Kingdom. He earned his Ph.D. in Materials Science at Oxford University, United Kingdom (2017) and held a post-doctoral appointment at Oxford University (2018), under the supervision of Prof. F. Giustino. He also held a post-doctoral position at the NOMAD laboratory of Prof. M. Scheffler at Fritz Haber Institute of the Max Planck society in Berlin (2019). He was a recipient of several awards, including the Cyprus State Scholarships Foundation Award, EPSRC Doctoral Training Award (Oxford University), Academic Excellence Award (Trinity College of Oxford University), and MPG Research Grant Award (Max Planck Sciety).

His research interests focus on electronic structure theory, high-performance computing, and the development of new first-principles techniques that rely on quantum mechanics to describe materials' properties. He has developed the "special displacement method (SDM)" and "statistically anharmonic, higher-order vibronic coupling (stAVIC)" approaches for electronic structure calculations at finite temperatures, enabling the accurate and efficient description of electron-phonon and vibronic interactions in quantum materials. He is one of the developers of the software project EPW, which is regularly used by many research groups worldwide.


Download the Spring 2021 Online EuroCC & SimEA Seminar Series Programme here.

 

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