ClusterES
swMATH ID:  18311 
Software Authors:  Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D. 
Description:  A spectral scheme for KohnSham density functional theory of clusters. Starting from the observation that one of the most successful methods for solving the KohnSham equations for periodic systems  the planewave method  is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the KohnSham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized KohnSham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and nonlocal pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed. 
Homepage:  http://www.sciencedirect.com/science/article/pii/S0021999115000704 
Keywords:  spectral scheme; KohnSham density functional theory; spherical harmonics; spherical Bessel functions; computational efficiency; spectral convergence; parallel scaling performance; eigenvalue problem; lobpcg; Chebyshev filtering; nano clusters; super atoms 
Related Software:  CheFSI; ABINIT; Quantum Espresso; CASTEP; PARSEC; Matlab; RESCU; Libxc; ISOGAT; LAPACK; lobpcg.m; CRYSTAL; SPARC; Lightspeed; RELION; Bilbao Crystallography Server; Chimera; EMan; DLMF; fhi98PP 
Cited in:  10 Publications 
Standard Articles
1 Publication describing the Software, including 1 Publication in zbMATH  Year 

A spectral scheme for KohnSham density functional theory of clusters. Zbl 1351.81014 Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D. 
2015

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Cited by 19 Authors
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Cited in 6 Serials
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