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+.
NanoDCAL+
NanoDCAL+ is a newly designed and enhanced version of NanoDCAL.
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.
Experimentalists
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
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.
Download the NanoDCAL+ leaflet to get a summary of the software features!
PNP silicon transistor including gates and dielectric material.
Gallium arsenide density of states.
AlAs/GaAs semiconductor interface.
Create devices and complex workflows, and perform atomistic simulations with simple Python scripts.
Features
Nanodcal+Description
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.
Spin
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 2023B.
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.