Naslov
Parallelized Ab Initio Quantum Transport Simulation of Nanoscale Bismuthene Devices

Autori
Matić, Mislav ; Župančić, Tin ; Poljak, Mirko

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
Proceedings of the 45th Intl. Convention MIPRO 2022 - MEET (Microelectronics, Electronics and Electronic Technology) / Skala, Karolj - Rijeka : Hrvatska udruga za informacijsku i komunikacijsku tehnologiju, elektroniku i mikroelektroniku - MIPRO, 2022, 118-123

Skup
45th International Convention on Information and Communication Technology, Electronics and Microelectronics (MIPRO 2022) ; Microelectronics, Electronics and Electronic Technology (MEET 2022)

Mjesto i datum
Opatija, Hrvatska, 23.05.2022. - 27.05.2022

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
quantum transport, Green's functions, bismuthene nanoribbon, parallel computing, density functional theory (DFT), maximally-localized Wannier functions (MLWF), Message Passing Interface (MPI), Math Kernel Library (MKL)

Sažetak
We describe our parallel ab initio quantum transport solver implemented in C programming language, with bismuthene nanoribbon (BiNRs) simulations used for the demonstration of its performance. The inputs are Hamiltonians obtained from ab initio density functional theory (DFT), which are wannierized into a localized basis to increase Hamiltonian matrix sparsity and to reduce the computational load without the loss of bandstructure accuracy. Numerical matrix operations are parallelized for cluster computation and optimized using Intel Message Passing Interface (MPI) and Intel oneAPI Math Kernel Library (MKL). We demonstrate that an acceleration of about ~45× is achieved through parallelization on 64 Xeon Silver CPU cores compared to a single-core execution. Finally, we investigate the electronic, transport and device properties of ultra-scaled bismuthene nanodevices.

Izvorni jezik
Engleski

Znanstvena područja
Elektrotehnika

POVEZANOST RADA