NanoDCAL+ (Nano DFT CALculator plus) is an LCAO implementation of NEGF-DFT.
It is a general-purpose tool for ab initio modeling of non-equilibrium quantum transport. It inherits from NanoDCAL which has been used in hundreds of scientific publications in domains as varied as molecular electronics, nanotubes, topological insulators, batteries, magnetic tunnel junctions, metal grain boundaries and more. Its complementary set of features makes the best technological base for your R&D projects. 

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.

Key Features:

- 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.