Assessment of density matrix methods for linear scaling electronic structure calculations

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

(2010) N. D. M. Hine et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

(2010) D R Bowler et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

Density matrix purification with rigorous error control

(2008) Emanuel H. Rubensson et al.   JOURNAL OF CHEMICAL PHYSICS

Recursive inverse factorization

(2008) Emanuel H. Rubensson et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock calculations with linearly scaling memory usage

(2008) Elias Rudberg et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification

(2008) Emanuel H. Rubensson 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

Truncation of small matrix elements based on the Euclidean norm for blocked data structures

(2008) Emanuel H. Rubensson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Rotations of occupied invariant subspaces in self-consistent field calculations

(2008) Emanuel H. Rubensson et al.   JOURNAL OF MATHEMATICAL PHYSICS

Density kernel optimization in the ONETEP code

(2008) P D Haynes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER