Efficient hybrid and screened hybrid density functional calculations of carbon and silicon nanostructures electronic properties

Gabay, D and Wang, X and Lomakin, V and Boag, A and Jain, M and Natan, A (2018) Efficient hybrid and screened hybrid density functional calculations of carbon and silicon nanostructures electronic properties. In: 20th International Conference on Electromagnetics in Advanced Applications, ICEAA 2018, 10 - 14 September 2018, Cartagena de Indias, pp. 210-212.

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Abstract

Hybrid functionals combine Density Functional Theory (DFT) with a fraction of Fock exchange. Screened hybrid functionals use a screened Fock exchange instead. In recent years, those methods became more popular as they yield results that are in better agreement with experiment for various physical properties. However, the calculation of Fock exchange can be computationally intensive for large systems. In this paper, we demonstrate the use of an efficient real-space approach that is based on projection schemes and an FFT based Poisson solver, for large atomistic systems. We apply this approach for silicon quantum dots and graphene nanoribbons and show the size dependence of physical properties such as the band gap and ionization potential. Finally, we show how those calculations can be further accelerated through the use of Graphical Processing Units (GPUs).

Item Type:	Conference Paper
Publication:	Proceedings of the 2018 20th International Conference on Electromagnetics in Advanced Applications, ICEAA 2018
Publisher:	Institute of Electrical and Electronics Engineers Inc.
Additional Information:	The copyright for this article belongs to Institute of Electrical and Electronics Engineers Inc.
Keywords:	Carbon; Electronic properties; Energy gap; Graphics processing unit; Ionization potential; Nanoribbons; Program processors; Semiconductor quantum dots; Silicon, Atomistic system; Graphene nanoribbons; Graphical processing unit (GPUs); Hybrid density functional calculations; Hybrid functionals; Projection schemes; Silicon nano structures; Silicon quantum dots, Density functional theory
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	02 Aug 2022 12:04
Last Modified:	02 Aug 2022 12:04
URI:	https://eprints.iisc.ac.in/id/eprint/75177

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