Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

First principles molecular dynamics without self-consistent field optimization

(2014) Petros Souvatzis et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

(2013) Lin Lin et al.   Entropy

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

(2013) Petros Souvatzis et al.   JOURNAL OF CHEMICAL PHYSICS

Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

(2013) Lin Lin et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

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

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

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

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

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

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

Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method

(2008) P.-M. Anglade et al.   PHYSICAL REVIEW B

Extended Born-Oppenheimer Molecular Dynamics

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