NanoacademicTech--RESCUplus

Nanoacademic Technologiesdevelopsadvanced and innovative DFT-basedsolvers to study and predict materials and devices properties,as well as CAD tools for quantum computing technologies.Our powerfu latomistic simulation tool  RESCU+,with its new and improved design,offers a more powerful than ever set of features which enables simulating all atoms in a material using density functional theory (DFT) focusing on molecular dynamics (MD) and other ion dynamics. It also includes an innovative approach to such dynamics exploiting Machine Learning to providedrop-in acceleration to ab initio MD (AIMD) calculations.

A next generation multifunctional large scale DFT solver

RESCU+ (Real space Electronic Structure CalcUlator plus) is designed to offer a complete large-scale DFT solution. More specifically, it is an optimized , general-purpose Kohn–Sham DFT package including all the features listed below and more. It offers complementary  features to it spredecessor RESCU, such as AIMD and nudged elastic band method (NEB). With aconvenient and easy-to-use Python API to an efficient and optimized Fortran core, plus a dedicated AImodule, it offers better than ever parallelism and improved calculation times especially on clusters and super computers by atleast one order of magnitude*.

Key features:

• Convenient Python API to efficient Fortran core
• Enhanced modularity and a brand-new GUI
• Improved parallelism, hardware portability, and performance
• Focus on very large atomistic systems up to100k+ atoms
• Dipolemoment, Mulliken populations
• Molecular dynamics, Machine Learning (AIMD/MLMD)(alpha versions)
• Structure relaxation, nudged elastic band
• Density, DOS/PDOS, LDOS,projectedLDOS
• Band structures and unfolding
• Modeling of atomistic defects in materials
• Band alignment solver going beyond Anderson's rule
• Equation of states

ML on bi-layer Graphene (2k+ atoms) and an intercalated Li atom

Electronic properties, BS, DoS

AIMD on bi-phase complex systems (Ex: energy storage materials)

Updates and new versions are released on a regular basis and

technical support is available to help our users by offering the best possible experience.