Who are the customers
Scanning probe microscopy
Quickly get the answer for small and large structures alikes.
Predict the electronic structure of virtually any material.
Flexible hybrid atomic orbital/plane-wave/real-space implementation
Using RESCU is convenient and easy.
RESCU – Real space Electronic Structure CalcUlator – is a powerful MATLAB-based density functional theory (DFT) and DFPT (perturbation theory) solver. 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, plane-waves or real space grids, or a combination of them. Written with the objective of solving systems comprising up to a few tens of thousands of atoms, 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.
Fast & parallel solver
RESCU is carefully optimized to get you the answer most efficiently. Key functions are written in C while most of the code is parallelized using both OpenMP and MPI. Certain computationally demanding pieces of codes are optimized to run on Nvidia GPUs.
Atomic orbitals, plane-waves, real space and pseudopotentials
RESCU combines atomic orbital, plane-waves and real space grid implementations in one tool. Users may benchmark methods – for accuracy or efficiency – against one another in a single code. Benefit from our accurate, efficient and complete database of atomic orbitals and pseudopotentials.
Density functional perturbation theory
RESCU is a state-of-the-art DFPT implementation. It allows users to compute useful physical parameters like the dielectric tensor and the dynamical matrix, phonon spectra, as well as response functions like the dielectric permittivity.
Non-local physics (functionals)
RESCU describes electron-electron interactions at the DFT level. That means at the LDA, GGA, meta-GGA and hybrid functional levels. In addition, it implements semi-empirical correction schemes like the modified Becke-Johnson functional and DFT+U.
Ground state properties
Predict ground state properties like total energy, atomic forces, stress tensor.
Find equilibrium atomic positions and crystal shapes using RESCU’s powerful structural optimizers.
RESCU is integrated in the MATLAB computing platform, allowing one to quickly and easily build workflows and visualize data.
Include the physics of electronic spin and spin-orbit coupling via a state-of-the-art spin-DFT implementation (collinear and non-collinear formalisms).
Understand the electronic structure of materials and devices with the band structure, complex band structure, (projected or total) density of states, effective BS (band unfolding) and more.
Real space analysis
Calculate and visualize relevant data in real space, such as local density of states, wavefunctions and potentials.
What's new ?
A newly designed and enhanced version of RESCU has just been released: RESCU+. Written in Python and Fortran, it comes with new Python calculators and provides extra scalability for supercomputing platforms and is an excellent complementary tool to RESCU. Please see the RESCU+ product page for more information!
Current RESCU version is 2.7.