RESCU

RESCU

RESCU - Real space Electronic Structure CalcUlator - is a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) 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 or real space grids, or both. 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 tools.  

  

In summary, key proposed features are the following  

  • Solve small and large scale systems alike (up to 20k atoms) 

  • DFPT – Response functions   

  • DFT + EXX (hybrid) (Hartree-Foch method)   

  • DFT + U (Hubbard model)  

  • Spintronics (collinear / non-collinear / SOC)   

  • Density of States (DOS, PDOS, LDOS, PLDOS)  

  • Electronic & band structures calculation and analysis tools  

  • Phonon tools (finite-difference-based)  

  • Structure relaxation (several engines including BFGS, FIRE)   

  • Wannier functions calculator  

  • Berry curvature calculator (for topological properties)   

  • Band-unfolding  

  

Please contact sales@nanoacademic.com if you are interested in a quote.  

  

Versions history:  

Release notes (2.5.0)  

Release notes (2.4.0)  

Release notes (2.3.1)  

Release notes (2.3.0)  

Release notes (2.2.0)  

Release notes (2.1.0)  

  

Pseudopotentials and orbital bases  

TM_LDA_Nano.tar.gz (NAO optimized) 
TM_PBE_Misc.tar.gz (NAO unvalidated)