PARSEC 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 all top 5 Cited by 37 Authors 7 Saad, Yousef 3 Fang, Jun 3 Gao, Xingyu 3 Xi, Yuanzhe 3 Zhou, Aihui 2 Banerjee, Amartya S. 2 Li, Ruipeng 2 Liu, Xin 2 Suryanarayana, Phanish 2 Wen, Zaiwen 2 Yang, Chao 2 Zhang, Yin 2 Zhou, Yunkai 1 Bea, Edgar Alejandro 1 Berljafa, Mario 1 Bodroški, Žarko 1 Calmet, Hadrien 1 Carjan, Nicolae 1 Cela, Jose Maria 1 Chelikowsky, James R. 1 Duersch, Jed A. 1 Elliott, Ryan S. 1 Erlandson, Lucas 1 Ghosh, Swarnava 1 Houzeaux, Guillaume 1 James, Richard D. 1 Ledoux, Veerle 1 Polizzi, Eric 1 Rizea, M. 1 Shao, Meiyue 1 Sidje, Roger B. 1 Škrbić, Srđan 1 Soba, Alejandro 1 Van Daele, Marnix 1 Vanden Berghe, Guido 1 Vecharynski, Eugene 1 Vukmirović, Nenad all top 5 Cited in 7 Serials 4 Computer Physics Communications 4 Journal of Computational Physics 4 SIAM Journal on Scientific Computing 3 Journal of Scientific Computing 2 Numerical Algorithms 1 Journal of the Mechanics and Physics of Solids 1 SIAM Journal on Optimization all top 5 Cited in 10 Fields 16 Numerical analysis (65-XX) 5 Quantum theory (81-XX) 3 Partial differential equations (35-XX) 3 Statistical mechanics, structure of matter (82-XX) 2 Linear and multilinear algebra; matrix theory (15-XX) 2 Optics, electromagnetic theory (78-XX) 1 Special functions (33-XX) 1 Statistics (62-XX) 1 Mechanics of deformable solids (74-XX) 1 Operations research, mathematical programming (90-XX) Citations by Year