What is atomX?

State‑of‑the‑art atomistic quantum transport for next‑generation nanoelectronic devices

AtomX, is a high‑performance dissipative DFT‑NEGF simulator with unique capabilities in terms of efficiency, speed and memory footprint. It brings first‑principles accuracy together with affordable simulations including scattering —so you can explore realistic devices with up to millions of atoms and go from materials to I‑V characteristics with confidence.

AtomX is the fruit of over 20 years of advanced research in quantum transport and device physics. It benefits from the best technologies optimized over the years and validated over a wide range of devices and material systems.

AtomX is packaged with its companion Tool Kit (AtomXtoolKit) for easy and automated DFT-supercell building and optimization and AtomX GUI, a powerful integrated graphical user interface for automated parameter studies and post‑processing.

NEWS and EVENTS :

Meet us at SISPAD 2026 in Kumamoto Japan (September 28 - 30) and do not miss our talk: We will be present at IEDM 2026 in San Francisco, CA (December 12 - 16). Do not miss our talk on Tuesday 15 :

Our Product

AtomX: from atoms to device‑level insight

AtomX combines ab‑initio DFT‑based Hamiltonians with a high-performance, dissipative self‑consistent NEGF solver to predict transport with high fidelity—covering quantum confinement, tunneling, and scattering by construction.

Use our accelarated DFT‑NEGF implementation to get uncompromised ab-initio accuracy with unmatched speed, e.g., for novel materials and interfaces. Run parameter sweeps and get results on the same day.

Don't need ab-initio accuracy? AtomX also offers DFTB, tight‑binding or effective-mass NEGF so you can choose the best speed vs. accuracy trade-off for your application.

Evaluate materials, contacts, stacks, and device geometries—then deliver clean I–V and band/DoS analyses.

Benefit from the best technologies developed and tested over decades of cutting-edge research in quantum transport and device physics.

 

From atoms to IVs (DFT‑NEGF pipeline).

Afzalian, A. Ab initio perspective of ultra-scaled CMOS from 2D-material fundamentals to dynamically doped transistors. npj 2D Mater Appl 5, 5 (2021)

Under the Hood

Technology that enables results

• High‑performance core: hybrid MPI/OpenMP C++ solvers with sparse, memory‑lean data structures.
• Self‑consistent convergence: predictor–corrector Poisson‑NEGF methods and smart adaptive damping for robust solutions.
• Acceleration:  mode‑space NEGF workflows delivering typical 100× speedups on suitable supercells.
• Scattering physics: state-of-the-art self‑consistent Born formalism, with options from isotropic deformation potentials to DFPT‑derived full matrices.
• Load balancing: recursive adaptive energy‑grid with master–slave scheduling to catch resonances efficiently

Proof

Performance & validation

• Agreement with experiments: AtomX has shown consistent parameter-free agreement with experiments on a wide range of materials and devices. The shown figure from our recent Nature Electronics  publication highlights close match between simulations and measurements for the metal-semiconductor contact resistance of a WSe₂ device.
• Scale & efficiency: designed for realistic devices; publications show million‑atom capability and efficient ab‑initio transport at scale.

Sun, Z., Afzalian, A., Wu, P. et al. Low-resistance contacts for p-type monolayer tungsten diselenide transistors using metallic layered Nb0.3W0.7Se2. Nat Electron 9, 358–366 (2026)

Get Started

See AtomX in Action

Ready to evaluate AtomX for your materials and devices, discuss your use case, or ask about licensing? Request a live demo and let us walk you through our workflow.

Prefer to share slides or device targets first? We’ll suggest a minimal validation plan and next steps.