Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics

Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations

(2013) Ernesto G. Birgin et al.   Journal of Chemical Theory and Computation

Decay Properties of Spectral Projectors with Applications to Electronic Structure

(2013) Michele Benzi et al.   SIAM REVIEW

Optimized purification for density matrix calculation

(2012) Phanish Suryanarayana   CHEMICAL PHYSICS LETTERS

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

(2012) M. J. Cawkwell et al.   JOURNAL OF CHEMICAL PHYSICS

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

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units

(2012) M. J. Cawkwell et al.   Journal of Chemical Theory and Computation

Fast method for quantum mechanical molecular dynamics

(2012) Anders M. N. Niklasson et al.   PHYSICAL REVIEW B

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Controlling Errors in Recursive Fermi–Dirac Operator Expansions with Applications in Electronic Structure Theory

(2012) Emanuel H. Rubensson   SIAM JOURNAL ON SCIENTIFIC COMPUTING

A Filtered Lanczos Procedure for Extreme and Interior Eigenvalue Problems

(2012) Haw-ren Fang et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Geometric integration in Born-Oppenheimer molecular dynamics

(2011) Anders Odell et al.   JOURNAL OF CHEMICAL PHYSICS

Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method

(2011) Guishan Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix

(2011) Emanuel H. Rubensson   Journal of Chemical Theory and Computation

Accelerated Purification Using Generalized Nonpurifying Intermediate Functions for Large-Scale Self-Consistent Field Calculations

(2011) Jaehoon Kim et al.   Journal of Chemical Theory and Computation

Bringing about matrix sparsity in linear-scaling electronic structure calculations

(2011) Emanuel H. Rubensson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessment of density matrix methods for linear scaling electronic structure calculations

(2011) Elias Rudberg et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

(2010) Peter Steneteg et al.   PHYSICAL REVIEW B

Higher-order symplectic integration in Born–Oppenheimer molecular dynamics

(2009) Anders Odell et al.   JOURNAL OF CHEMICAL PHYSICS

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

(2009) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Density matrix purification with rigorous error control

(2008) Emanuel H. Rubensson 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

Extended Born-Oppenheimer Molecular Dynamics

(2008) Anders M. N. Niklasson   PHYSICAL REVIEW LETTERS