Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

(2014) A Marek et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Sparse matrix multiplication: The distributed block-compressed sparse row library

(2014) Urban Borštnik et al.   PARALLEL COMPUTING

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

A comparison of accelerators for direct energy minimization in electronic structure calculations

(2011) Kurt Baarman et al.   JOURNAL OF CHEMICAL PHYSICS

A smooth ℓ1-norm sparseness function for orbital based linear scaling total energy minimization

(2008) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

Direct energy functional minimization under orthogonality constraints

(2008) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS