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A state-of-the-art quantum transport simulator.
A first-class quantum transport simulator.
A powerful material physics simulator.
Our most powerful solution for first-principles materials simulation.
Allows finite element modeling for computer-aided design of quantum-technology hardware.
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Predicts quantum electronic structure and transport properties in nanoscale devices from first principles.
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NanoDCAL is available for single users, research groups and a cluster system license (HPC) is available too

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Who are the customers
using NanoDCAL?

Device engineers

Predict next generation devices - such as molecular junctions, spintronics and tunnel FETs - performance with NanoDCAL.

Materials engineers

Predict advanced and quantum material functions in silico reducing development costs and time.

Academic researchers

Researchers use NanoDCAL to predict transport measurements and validate experimental hypotheses - about atomic structure, defects, and more - and support their theoretical models.

Academic teachers

NanoDCAL is a convenient and powerful implementation of NEGF-DFT that computes ground state and non-equilibrium properties of nanodevices from first principles. Teachers use it to illustrate and teach condensed matter concepts.



Predict the electronic structure of virtually any material.

NanoDCAL computes the properties of a given atomic arrangement (molecules, crystals, surfaces, etc.) from first principles using density functional theory (DFT).

Accurately predict non-equilibrium properties of heterojunctions and devices.

NanoDCAL derives a device’s Hamiltonian from first principles and accounts for non-equilibrium quantum statistics using Keldysh’s Green function formalism (NEGF) to achieve a description beyond the predictive power of semiclassical transport methods.

Get the answer faster using NanoDCAL’s powerful implementation.

NanoDCAL’s high-performance solvers yield the answer faster and allow simulating larger and more realistic systems.

Using NanoDCAL is convenient and easy.

You may use NanoDCAL from Device Studio, the command line or the MATLAB environment. Easily parse through the documentation, select files from our database of pseudopotentials and atomic orbitals.

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Download the NanoDCAL leaflet to get a summary of the software features!

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NanoDCAL offers reliable and powerful quantum transport simulation features to model nanostructures or nanodevices. It is an atomic orbital implementation of NEGF-DFT. It computes the Hamiltonian of materials and devices from first principles (i.e. without external parameters) using density functional theory (DFT) and simulates quantum transport phenomena within the Keldysh non-equilibrium Green function formalism (NEGF). NanoDCAL includes a large suite of methods for calculating important transport properties of your materials. NanoDCAL was used in hundreds of peer-reviewed papers in domains as varied as molecular electronics, nanotubes, topological insulators, batteries, magnetic tunnel junctions, metal grain boundaries (crystallites) and more. It has demonstrated efficiency, so why not test it? Unleash the full power and functionality of NanoDCAL by obtaining a parallel license.

Ground state properties

Predict ground state properties like total energy, atomic forces, stress tensor.

Atomic structure

Find equilibrium atomic positions and crystal shapes using NanoDCAL’s powerful structural optimizers.

Transmission & conductance

Get transmission channels and coefficients, conductance for bulk materials, surfaces and devices.

IV characteristic

Compute the current versus voltage characteristic to predict nanoscale device performance.

Multiple probes capability

NanoDCAL simulates devices involving more than two probes.

Atomic orbitals and pseudopotentials

Benefit from our accurate, efficient and complete database of atomic orbitals and pseudopotentials.

Fast & parallel solver

NanoDCAL is carefully optimized to get you the right answer faster. Key functions are written in C while most of the code is parallelized using both OpenMP and MPI.

MATLAB integration

NanoDCAL is integrated in the MATLAB computing platform, allowing one to quickly and easily build workflows and visualize data.

Spin & SOC

Include the physics of electronic spin and spin-orbit coupling via a state-of-the-art spin-DFT implementation (collinear and non-collinear formalisms).

Spectral analysis

Understand the electronic structure of materials and devices with the band structure, complex band structure, (projected or total) density of states and more.

Real space analysis

Calculate and visualize relevant data in real space, such as local density of states, wavefunctions, scattering states and potentials.


Compute the photocurrent of various materials and devices.

Thermal transport

Predict how thermal gradients drive electronic transport and vice versa.

What's new ?

A newly designed and enhanced version of NanoDCALhas just been released: NanoDCAL+. Written in Python and Fortran, it provides new Python calculators and features, more performance and scalability for workstations and supercomputers alike. It is a complementary version of NanoDCAL. Please see the NanoDCAL+ product page for more information!


Current NanoDCAL version is 2022B (v3.1.0).

NanoDCAL user documentation

To access to NanoDCAL user documentation, click the link below: installation and user manuals, tutorials, theory and technical information pages are all there for your support and to get you up to speed as quickly as possible.

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