RESCU – Real space Electronic Structure Calculator is a powerful MATLAB-based density functional theory (DFT) and DFPT (perturbation theory) solver to predict the electronic structure 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, or combination of them.
Key features of RESCU Software
- Solve small and large scale systems alike (up to 20k atoms)
- DFPT – Response functions, dielectric permittivity
- DFT + EXX (hybrid) (Hartree-Foch method)
- DFT + U (Hubbard model)
- Pseudo potentials LDA, GGA, Meta-GGA
- Spintronics (collinear / non-collinear / SOC)
- Density of States (DOS, PDOS, LDOS, PLDOS)
- Electronic & band structures calculation and analysis tools
- Phonon tools (finite-difference-based)
- Wannier functions calculator & Band-unfolding
- Berry curvature calculator (for topological properties)
- Fast & parallel solver to run on Nvidia GPUs.
- Band structure, Complex band structure, Effective BS.
- RESCU – Novel materials for spectroscopy prediction and analysis.
- DFPT- BICG, CFSI Solver
- DFPT- ion clamped dielectric constant
- DFPT- Phonon bandstructure and dos
- DFPT- Born effective charges and LO-TO Splitting
- DFPT-Low frequency long wavelength optical properties
- Integrated Device Studio Graphical User Interface.
