AtomX : The Atomistic eXplorer

• AtomX is a state-of-the-art quantum transport solver based on the non-equilibrium Green's function (NEGF) formalism coupled with a first-principles (DFT) description of the electronic structure.

• It provides an ab-initio description of the non-equilibrium electronic transport at the nanoscale, including quantum effects and electron-phonon scattering using an efficient implementation of the self-consistent Born Approximation.

• AtomX  was made for the exploration of nanoelectronic devices using novel materials or innovative concepts. It can include heterojunctions, interfaces and defects.

• It has been applied to explore the transport properties of nanoscale MOSFETs, heterojunction Tunneling FETs, Cold-Source FET transistors, made of 2D materials, carbon nanotubes, Si, Ge or III-V materials...

• AtomX is a high performance computing (HPC) software build for massive hybrid parallelism (MPI/OPENMP). It features a highly optimized C++ implementation and uses advanced acceleration algorithms. This allows for the simulation of realistically large devices using a full DFT-NEGF transport formalism.

More details about atomX algorithms and its applications can be found in the following scientific publications:

1. A. Afzalian,  Ab initio perspective of ultra-scaled CMOS from 2D-material fundamentals to dynamically doped transistors. npj 2D Mater Appl 5, 5 (2021). https://doi.org/10.1038/s41699-020-00181-1
   
   
2. A. Afzalian, et al., Advanced DFT–NEGF Transport Techniques for Novel 2-D Material and Device Exploration Including HfS2/WSe2 van der Waals Heterojunction TFET and WTe2/WS2 Metal/Semiconductor Contact, IEEE Transactions on Electron Devices, vol. 68, no. 11, pp. 5372-5379, Nov. 2021, (invited paper), https://doi.org/10.1109/TED.2021.3078412
   
   
3. A. Afzalian, et al., Physics and performance of III-V nanowire broken-gap heterojunction TFETs using an efficient tight-binding mode-space NEGF model enabling million-atom nanowire simulations,  J. Phys.: Condens. Matter 30 254002, 2018 (Special edition on Physics of Semimetal and Semiconducting Nanowires, invited paper). https://doi.org/10.1088/1361-648X/aac156
   
   
4. A. Afzalian, et al., A High-Performance InAs/GaSb Core-Shell Nanowire Line-Tunneling TFET: An Atomistic Mode-Space NEGF Study, IEEE J. of Electron Dev. Society, Nov. 2018, https://doi.org/10.1109/JEDS.2018.2881335
   
   
5. A. Afzalian, Computationally Efficient self-consistent Born approximation treatments of phonon scattering for Coupled-Mode Space Non-Equilibrium Green’s Functions, Journal of Applied Physics 110, 094517 (2011). https://doi.org/10.1063/1.3658809
   
   
6. A. Afzalian, et al., A new F(ast)-CMS NEGF Algorithm for efficient 3D simulations of Switching Characteristics enhancement in constricted Tunnel Barrier Silicon Nanowire MuGFETs, J. Comput Electron, 8, 287–306 (2009). (Special Issue on State of Computational electronics in Europe, Invited paper). https://doi.org/10.1007/s10825-009-0283-1