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A state-of-the-art quantum transport simulator.
A first-class quantum transport simulator.
A powerful material physics simulator.
Our most powerful solution for first-principles materials simulation.
Allows finite element modeling for computer-aided design of quantum-technology hardware.
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RESCU+ is the newly designed and enhanced version of RESCU.
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Written in Python and Fortran, it comes with new Python calculators and provides extra scalability for supercomputing platforms. It is fully compatible with our new quantum transport tool NanoDCAL+.

Who are the
customers using RESCU+?

Battery engineers

RESCU+ is a premium tool to do battery research. Its efficiency can be exploited to perform the complex and computationally intensive ab initio molecular dynamics (AIMD) calculations required by battery R&D faster and at lower cost.

Chemical engineers

Use RESCU+ together with the nudged elastic band (NEB) method to study the catalytic activity of interfaces or surfaces, thus accelerating the pace of experimentation and reducing R&D costs.

Materials engineers

Predict advanced and quantum material functions in silico. The capabilities of RESCU+ are particularly useful in simulating realistic materials - doped semiconductors, VdW heterostructures, alloys, heterojunctions, liquid/solid interfaces - whose unit cell contains thousands of atoms.

Academic researchers

Experimentalists and theorists use this convenient and powerful implementation of DFT to compute the ground state properties of molecules, interfaces and crystals from first principles.



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.

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.

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.


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.

Try it for free