Who are the
customers using RESCU+?
Predict the electronic structure of virtually any material.
Using RESCU+ is convenient and easy.
Get the answer faster using RESCU+ powerful implementation.
Efficient ion dynamics
Download the RESCU+ leaflet to get a summary of the software features!
RESCU+ – Real space Electronic Structure CalcUlator – is a powerful density functional theory (DFT) solver, entirely written in Fortran at the core and with a Python interface. 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. Written with the objective of solving systems comprising tens of thousands of atoms, RESCU+ is carefully parallelized and exploits libraries such as FFTW, MPI, ScaLAPACK and others. 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) and band structure tools. It is fully compatible and integrated with our new quantum transport tool NanoDCAL+.
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.
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.
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.
Include the physics of electronic spin and spin-orbit coupling via a state-of-the-art spin-DFT implementation (collinear and non-collinear formalisms).
Atomic orbitals and pseudopotentials
Benefit from our accurate, efficient and complete database of atomic orbitals and pseudopotentials.
What's new ?
We have just released RESCU+, please contact us to discuss your needs and benefit from a special license offer to celebrate!
Current RESCU+ version is 1.0.0b1.