RESCU is a powerful density functional theory (DFT) solver which can simulate advanced materials consisting of thousands of atoms.

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.

Main features:

• Very large atom systems (20k+ atoms)
• Fast & parallel solver
• Atomic orbitals, plane-waves, real space and pseudopotentials
• Density functional perturbation theory
• Non-local physics (functionals)
• Ground state properties
• Atomic structure
• MATLAB integration
• Spin
• Spectral analysis
• Real space analysis

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