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Generalized extended Lagrangian Born-Oppenheimer molecular
1. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, 2nd ed., edited by J. Grotendorst (John von Neumann Institute for Computing, Jülich, Germany, 2000).
5. R. G. Parr and W. Yang, Density-functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
6. R. Dreizler and K. Gross, Density-functional Theory (Springer Verlag, Berlin, 1990).
19. M. Arita
, D. R. Bowler
, and T. Miyazaki
, e-print arXiv:1409.6085v1
27. J. Nocedal and S. J. Wright, Numerical Optimization, 1st ed. (Springer-Verlag, New York, 1990).
33. A. M. N. Niklasson, P. Steneteg, A. Odell, N. Bock, M. Challacombe, C. J. Tymczak, E. Holmstrom, G. Zheng, and V. Weber, J. Chem. Phys. 130, 214109 (2009).
46. B. Leimkuhler and S. Reich, Simulating Hamiltonian Dynamics (Cambridge University Press, Cambridge, 2004).
50. C. J. Tymczak, private communication (2014).
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Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density
functional theory is generalized in the limit of vanishing self-consistent field
optimization prior to the force evaluations. The equations of motion are derived directly
from the extended Lagrangian under the condition of an adiabatic separation between the
nuclear and the electronic degrees of freedom. We show how this separation is
automatically fulfilled and system independent. The generalized equations of motion
require only one diagonalization per time step and are applicable to a broader range of
materials with improved accuracy and stability compared to previous formulations.
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