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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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NanoDCAL+ is a newly designed and enhanced version of NanoDCAL.
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Written in Python and Fortran, it provides new Python calculators and features, more performance and scalability for workstations and supercomputers alike. It is fully compatible with our new material design tool RESCU+.

Who are the customers
using NanoDCAL+?

Device engineers

Predict the performance of next generation devices in silico - such as molecular junctions, spintronics and tunnel FETs - trying out various designs and material stacks.


Predict transport measurements and validate hypotheses - such as atomic structure, defects and more - about realistic (large scale up to 10,000+ atoms) devices.

Theoretical physicists

NanoDCAL+ is a powerful implementation of NEGF-DFT that computes ground state and non-equilibrium properties of nanodevices from first principles.

Academic teachers

NanoDCAL+ is a convenient software tool allowing teachers to illustrate and teach condensed matter concepts and phenomena.



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 and massively parallel implementation yield the answer faster and allow simulating systems larger and more realistic than ever.

Using NanoDCAL+ is convenient and easy.

You may use NanoDCAL+ from Device Studio to create and visualize materials and devices, or the Python scripting environment which is convenient to automate jobs and workflows.

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




Step up your research game with NanoDCAL+, an atomic orbital implementation of NEGF-DFT descending from NanoDCAL. Like NanoDCAL, 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). However, NanoDCAL+ is entirely written in Fortran at the core to boast a massively parallel implementation. Moreover, its convenient Python user interface includes a large suite of methods for calculating many important transport properties in your materials. It is fully compatible and integrated with our new material design tool RESCU+.

Fast & parallel solver

NanoDCAL+ is carefully optimized to get you the answer faster. The code is parallelized using MPI and scales to 1,000’s of cores.

Transistor simulator

Simulate realistic devices accounting for the effect of gates and dielectric materials consistently.

IV characteristic

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

Transmission & conductance

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

Python integration

NanoDCAL+ has a friendly Python interface, allowing one to quickly and easily build workflows and visualize data. Choose from our pool of calculators to compute ground state densities, band structures, Hamiltonians, IV curves and more.

Ground state properties

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


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

Atomic orbitals and pseudopotentials

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

What's new ?

We have just released NanoDCAL+, please contact us to discuss your needs and benefit from a special license offer to celebrate!


Current NanoDCAL+ version is 1.0.0b1.

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.

Try it for free