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.
Main features:
- Large atom systems for Transport (1k+ atoms)
- Ground state properties
- Atomic structure
- Transmission & conductance
- IV characteristic
- Multiple probes capability
- Atomic orbitals and pseudopotentials
- Fast & parallel solver
- MATLAB integration
- Spin & SOC
- Spectral analysis
- Real space analysis
- Photocurrent
- Thermal transport
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