RESCU

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Description

Real space Electronic Structure CalcUlator (Rescu)- is a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. One of the most important contribution of this software is that it aims to tackle large system quickly without using supercomputer. Written with the objective of solving systems comprising 1000~ or even 10000 atoms, RESCU is carefully parallelized and exploits libraries such as MPI, ScaLAPACK and CUBLAS. Using Chebyshev fitering methods, the perfomance of Rescu is shown in the table below:

 

System [no. of atoms](e) Nx Ny Nz Subspace(L) Method No. of cores Time(hrs)
Si 5832(23,328) 140 140 140 11,672 RS 256 5.52
Al 4000(12,000) 110 110 110 8044 RS 64 5.09
Al 8788(26364) 141 141 141 17,596 RS 256 23.88
Cu 1372(15,092) 156 156 156 8056 RS 256 9.12
DNA-H2O 5399(14,596) 170 168 148 7314 RS 256 9.62
Si 13,824(55,296) 247 247 247 55,296 AO 64 6.43
Cu 5324(58,564) 267 267 267 95,832 AO 256 13.42

 

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. 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), frozen phonon and band structure tools.

Since RESCU is primarily a real space implementation of KS-DFT, it does not require periodicity when dealing with condensed phase materials and can thus easily treat problems involving Metals, semiconductors, insulators, liquids, DNA, one dimension materials, two dimensions materials, three dimensions materials, surfaces, molecular, magnetic materials, nonmagnetic materials, defects, solids, etc. Hence, it is a powerful tools for solving many problems.

 

References

RESCU: a Real Space Electronic Structure Method

Raman enhancement on ultra-clean graphene quantum dots produced by quasi-equilibrium plasma-enhanced chemical vapor deposition“, Nature Communications volume 9, Article number: 193 (2018)

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