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

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

(2010) Teruo Atsumi et al.   CHEMICAL PHYSICS LETTERS

The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations

(2010) C. Mark Maupin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Application of the SCC-DFTB Method to H+(H2O)6, H+(H2O)21, and H+(H2O)22

(2010) Tae Hoon Choi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibrational frequencies in Car–Parrinello molecular dynamics

(2010) Sheau Wei Ong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

(2010) Peter Steneteg et al.   PHYSICAL REVIEW B

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

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

(2009) Xavier Andrade et al.   Journal of Chemical Theory and Computation

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

(2008) Teruo Atsumi et al.   JOURNAL OF CHEMICAL PHYSICS

Extended Born-Oppenheimer Molecular Dynamics

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

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B