Introducing our advanced Atomistic simulation tool RESCU – And Nanoacademic Technologies Inc. joinin

Marine Le Bouar
Aug 27, 2021
2 min read

RESCU (Real space Electronic Structure CalcUlator), our advanced Kohn-Sham density functional theory (KS-DFT) solver, is able to perform ab initio molecular dynamics (AIMD) calculations on a system containing over tens of thousands of atoms. Its general applicability and predictive power come from simulating all atoms in a material as it can predict the electronic structure and derived properties of bulk materials, material surfaces and molecules. RESCU calculates the ground-state density using a basis of numerical atomic orbitals or real space grids, or both.

RESCU is carefully parallelized and exploits libraries such as MPI, ScaLAPACK and CUBLAS. It includes many state-of-the-art analysis tools such as density of states (DOS), projected density of states (PDOS), local density of states (LDOS, PLDOS) finite-displacement phonon and band structure tools.

RESCU also implements a perturbation theory extension (DFPT) which allows computing all sorts of responses functions like polarization, phonon band structure or optical properties.

RESCU sees new evolution coming soon with a Machine Learning engine enabling to accelerate considerably the computational time (at least by 1 order of magnitude) and some enhanced features such as ion dynamics, electronic transport or even simulating transistors from first principles while improving its modularity, readability, UI and much more.

Just like for all our tools, we offer different types of user licenses, for single users, local groups, or labs and for cluster users (with unlimited node and core use), addressing academic, public, private laboratories and of course R&D companies worldwide.

Please refer to our website www.nanoacademic.com for a complete list of features and more details about RESCU and our other atomistic and quantum modeling software.

We are proud and excited to join the Nanotechnology World Association as a Diamond member, where we hope to participate alongside other members to international events and promote our exclusive products to its community and beyond.

Nanoacademic is a small company, which has developed from its roots more than 10 years ago at McGill University in Montreal and now counts in its technical and business development team a dozen PhD and engineers, all Research Scientists and experts with backgrounds and strong skills in Condensed Matter Physics, Quantum Nanoscale Systems, Computational Materials Physics, Mechanical modeling of materials, Nanoelectronics among other fields of expertise.