Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

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

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Fast method for quantum mechanical molecular dynamics

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

Car-Parrinello molecular dynamics

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

Large-scale efficient Langevin dynamics, and why it works

(2009) Jiayu Dai et al.   EPL

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

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

Extended Born-Oppenheimer Molecular Dynamics

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