RESCU
RESCU is a powerful density functional theory (DFT) solver which can simulate advanced materials consisting of thousands of atoms.
Who are the customers
using RESCU?
Materials engineers
Predict advanced and quantum material functions in silico. The capabilities of RESCU are particularly useful in realistic material simulations - doped semiconductors, VdW heterostructures, alloys, heterojunctions, liquid/solid interfaces - whose unit cell contains thousands of atoms.
Scanning probe microscopy
Perform realistic AFM and STM simulations - including several thousands of atoms of the tip and substrate - and corroborate experimental measurements and hypotheses.
Spectroscopy
Model the vibrational spectrum of materials and calculate their optical properties, such as complex dielectric permittivity, refractive index, energy loss, IR and Raman spectra.
Academic researchers
RESCU is a convenient and powerful implementation of DFT that computes ground state properties of molecules, interfaces and crystals from first principles. It also benefits from a DFPT based response function simulator. Researchers use it to predict experimental measurements and validate hypotheses - such as atomic structure, defects and more - and support their theoretical models.
Benefits
RESCUQuickly get the answer for small and large structures alikes.
RESCU’s high-performance solvers are carefully optimized and parallelized to yield the answer faster and allow simulating larger more realistic systems (10,000+ atoms) efficiently.
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).
Flexible hybrid atomic orbital/plane-wave/real-space implementation
RESCU implements several electronic discretization schemes, allowing users to go faster while cross-validating hypotheses and results.
Using RESCU is convenient and easy.
You may use RESCU from Device Studio, the command line or the MATLAB environment.
When graphene comes in contact with a boron nitride (BN) sheet, the heterostructure corrugates which modifies the electronic structure of the material. RESCU was used to study this material whose unit cell includes around 12,000 atoms.
In double-layer black phosphorus (BP), the two sheets are generally at an angle, which impacts the electronic structure. RESCU was used to compute the density and phonon-limited mobility of this BP structure including around 8,000 atoms.
MoS2 is a transition metal dichalcogenide (TMDC); here a monolayer harbors a vacancy defect. RESCU takes advantage of GPUs to quickly relax this 323-atom structure.
RESCU is used to compute the band alignment and potential shifts in TMDC/water interfaces (here MoS2).
Features
RESCUDescription
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.
Atomic structure
Find equilibrium atomic positions and crystal shapes using RESCU’s powerful structural optimizers.
MATLAB integration
RESCU is integrated in the MATLAB computing platform, allowing one to quickly and easily build workflows and visualize data.
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).
Spectral analysis
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 2.8.0.
RESCU user documentation
To access to RESCU user documentation, click the link below: installation and user manuals, tutorials, theory and technical information pages are all there for your support and to get you up to speed as quickly as possible.