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Software, Simulation


Nanoacademic Technologies Inc.

RESCU+ (Real space Electronic Structure CalcUlator plus) is designed to create 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 its predecessor RESCU, such as AIMD and nudged elastic band (NEB). With an enhanced modularity, a Python interface and a Fortran core, plus a dedicated artificial intelligence module, it offers better than ever parallelism and improved calculation times especially on clusters and supercomputers by at least one order of magnitude. Benefits of RESCU+: Predict the electronic structure of virtually any material. RESCU+ computes the properties of molecules, crystals, surfaces and large scale heterostructures from first principles using density functional theory (DFT). Using RESCU+ is convenient and easy. RESCU+ is operable using the popular Python language. You can conveniently build crystals, heterostructures and other systems directly in Python and import calculators to simulate and analyze atomistic systems. You can also easily create your own workflows using RESCU+ calculators. Get the answer faster using RESCU+ powerful implementation. RESCU+’s high-performance solvers are carefully optimized and parallelized to yield the answer faster and allow simulating larger more realistic systems (up to 100,000+ atoms). Efficient ion dynamics The RESCU+ python API makes it easy to interface with other libraries such as ASE and LAMMPS, which can use RESCU+ to quickly do away with large scale relaxation, AIMD and NEB calculations. Key Features: - Fast & parallel solver RESCU+ is carefully optimized to get you the answer faster. The code is parallelized using MPI and scales to 1,000’s of cores. - Python integration RESCU+ 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, equations of states, transition level diagrams of defects and more. - Ion dynamics Quickly find equilibrium atomic positions and cell shapes of large structures, perform molecular dynamics and nudged elastic band calculations using RESCU+ as a powerful first principles force and stress calculator. RESCU+ harbors a hybrid ab initio/machine learning (ML) molecular dynamic engine which can accelerate AIMD workloads by more than an order of magnitude. - 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). [rescuplus_fe_bs] Atomic orbitals and pseudopotentials Benefit from our accurate, efficient and complete database of atomic orbitals and pseudopotentials.

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