swMATH ID: 22333
Software Authors: J.R. Chelikowsky
Description: PARSEC is a computer code that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space, without the use of explicit basis sets. It uses norm-conserving pseudopotentials (Troullier-Martins and other varieties). It is designed for ab initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. PARSEC is optimized for massively parallel computing environment, but it is also compatible with serial machines. A finite-difference approach is used for the calculation of spatial derivatives. Owing to the sparsity of the Hamiltonian matrix, the Kohn-Sham equations are solved by direct diagonalization, with the use of extremely efficient sparse-matrix eigensolvers. Some of its features are: Choice of boundary conditions: periodic (on all three directions), or confined. Structural relaxation. Simulated annealing. Langevin molecular dynamics. Polarizability calculations (confined-system boundary conditions only). Spin-orbit coupling. Non-collinear magnetism.
Homepage: http://parsec.ices.utexas.edu
Related Software: ARPACK; lobpcg.m; CheFSI; ABINIT; FEAST; LAPACK; TRLan; BLOPEX; PRIMME; ClusterES; CASTEP; CIRR; Quantum Espresso; Anasazi; JADAMILU; irbleigs; OCTOPUS; ScaLAPACK; JDQZ; SIESTA
Cited in: 20 Publications

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