156 citations · 1k across the 39 of their papers we have counts for
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Next generation extended Lagrangian first principles molecular dynamics
Anders M. N. Niklasson
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., , 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compar…
Fast method for quantum mechanical molecular dynamics
Anders M. N. Niklasson, Marc J. Cawkwell
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for…
Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics
Peter Steneteg, Igor A. Abrikosov, Valery Weber +1
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The…
Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory
Melissa J. Lucero, Anders M. N. Niklasson, Sergei Tretiak +1
A non-linear conjugate gradient optimization scheme is used to obtain excitation energies within the Random Phase Approximation (RPA). The solutions to the RPA eigenvalue equation…
Extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics for higher-order symplectic integration
Anders M. N. Niklasson
A Lagrangian generalization of time-reversible Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. vol. 97, 123001 (2006)] is proposed. The Lagrangian includes…
Time-reversible Born-Oppenheimer molecular dynamics
Anders M. N. Niklasson, C. J. Tymczak, Matt Challacombe
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electron…