Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

\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

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

Bringing about matrix sparsity in linear-scaling electronic structure calculations

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

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

(2010) Peter Steneteg et al.   PHYSICAL REVIEW B

Liouville–von Neumann molecular dynamics

(2009) Jacek Jakowski 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

Ab initiomolecular dynamics simulations with linear scaling: application to liquid ethanol

(2008) Eiji Tsuchida   JOURNAL OF PHYSICS-CONDENSED MATTER

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

(2008) Fuyuki Shimojo et al.   PHYSICAL REVIEW B

Efficient Formalism for Large-ScaleAb InitioMolecular Dynamics based on Time-Dependent Density Functional Theory

(2008) J. L. Alonso et al.   PHYSICAL REVIEW LETTERS

Extended Born-Oppenheimer Molecular Dynamics

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