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Software for Materials Simulations and Related Numerical Methods

PARSEC : 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.

Library of codes from the Materials Computation Center (University of Illinois): Variety of codes.

Numerical Methods (University of Minnesota): Sparse matrix codes from Professor Saad's group.

PRIMME: PReconditioned Iterative MultiMethod Eigensolver (William and Mary). A parallel/sequential, general purpose code that implements a variety of preconditioned symmetric eigenvalue solvers from Professor Stathopoulos' group.