Speaker
Descrizione
The conventional ab-initio simulations require a great number of computational resources and time. In contrast to classical ab-initio programs, BigDFT simulations can exhibit linear scaling progression achieved through the use of Daubechies wavelets and support functions. The Daubechies wavelets are based on two functions: scaling function ϕ(x) and wavelet function ψ(x) that are the basis of multiresolution analysis. The code expresses wavefunctions as Daubechies bases and shows high systematic convergence properties and an excellent efficiency for parallelcalculations 1 . The aim of this work is to investigate electronic transport in a MoS2 with vacancy defects using a generalized non-equilibrium Green’s function (NEGF) approach 2 . To achieve the results, we combined BigDFT with the LibNEGF code, a library used to calculate Green’s functions in equilibrium and non-equilibrium systems. NEGF relies on many-body perturbation theory (MBPT) to describe embedding and interactions via self-energy functions and allowing non equilibrium calculation of the electronic density, density of states and contact currents 3 . We sketch the basics of the interfacing concepts and computational results.
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Genovese L, Videau B, Ospici M, Deutsch T, Goedecker S, Méhaut JF. Daubechies wavelets for high performance electronic structure calculations: The BigDFT project. Comptes Rendus Mécanique. 2010;339(2-3):149-164. doi:10.1016/j.crme.2010.12.003
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Pecchia A, Penazzi G, Salvucci L, Di Carlo A. Non-equilibrium Green’s functions in density functional tight binding: method and applications. New J Phys. 2008;10(6):065022. doi:10.1088/1367-2630/10/6/065022
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Camsari KY, Chowdhury S, Datta S. The Non-Equilibrium Green Function (NEGF) Method. In: 2023:1583-1599. doi:10.1007/978-3-030-79827-7_44
| Giovane Ricercatore (under 40) | Yes |
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