Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

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

Fast method for quantum mechanical molecular dynamics

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

Extended Lagrangian free energy molecular dynamics

(2011) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Car-Parrinello molecular dynamics

(2011) Jürg Hutter   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

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