Survey for quantum electronic transport and materials DFT-based atomistic simulation software

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Description of the project

Density Functional Theory-based simulations (DFT): Nanoacademic Technologies develops advanced and innovative DFT-based solvers to study and predict materials and devices properties, and computer-aided design tools for spin-qubits.

Our powerful atomistic simulations with their general applicability and predictive power, enable simulating all atoms in a material using density functional theory to solve the famous Schrödinger equation by discretizing the Kohn-Sham equation on real space grids with plane-waves or with atomic orbitals, or with general-purpose first principles quantum transport package, by combining the nonequilibrium Green’s functions (NEGF) formalism that predicts nonequilibrium quantum transport in nanostructures, including current-voltage characteristics of nanoscale devices.

Nano DFT CALculator (NanoDCAL): NanoDCAL is an LCAO implementation of NEGF-DFT. It is a general-purpose tool for ab initio modeling of non-equilibrium quantum transport. It 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.

More information about NanoDCAL is available here:

Real space Electronic Structure CalcUlator (RESCU):

RESCU is optimized to create a complete large scale DFT solution including a full set of features. More specifically, RESCU is a state-of-the-art general-purpose Kohn-Sham DFT package based on advanced numerical mathematics and a parallel implementation that can predict material properties on small computer clusters. It includes common electronic structure analysis tools and implements a perturbation theory extension of DFT (DFPT) which allows computing all sorts of response functions like polarization, phonon band structures or optical properties.

Nanoacademic Technologies is a Montréal-based scientific software company developing atomistic and quantum modeling tools since 2008. For more information visit us on www.nanoacademic.com