NanoDCAL+ is a newly designed and enhanced version of NanoDCAL. 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+.

For more details, please check out the product pages of NanoDCAL and RESCU+.


Also, please go check out our NanoDCAL+ Leaflet for more general product information.


Available licenses are for Single Users and Research Groups with the possibility to upgrade to Cluster use (HPC systems).


Please contact if you are interested in a quote or a free trial version.


    Key features:

    • Written in Fortran and Python, allowing 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.
    • Provides enhanced modularity, interfaces with third party tools, improved parallelism, hardware portability and performance: carefully optimized to get you the answer faster. The code is parallelized using MPI and scales to 1,000’s of cores.
    • Focus on molecular and nanoscale electronics (realistic large-scale systems up to 10,000+ atoms).
    • Transistor simulator: simulates realistic devices accounting for the effect of gates and dielectric materials consistently.
    • IV characteristic: computes the current versus voltage characteristic to predict nanoscale device performance. 
    • Transmission & conductance: gets transmission channels and coefficients, conductance for bulk materials, surfaces and devices. 
    • Ground state properties: Predicts ground state properties like total energy, atomic forces, stress tensor.
    • Spin: Includes 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: Benefits from our accurate, efficient and complete database of atomic orbitals and pseudopotentials.

    Scattering states, photocurrents, thermoelectric currents, phonons calculations are part of NanoDCAL legacy version.


    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.


    Benefits of NanoDCAL+:

    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.