Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models
نویسندگان
چکیده
منابع مشابه
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.
Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consiste...
متن کاملExtended Lagrangian free energy molecular dynamics.
Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix-based calculations. Thanks to the extended Lagrangian description, the electronic degrees of freedom can be integrated by stable geometric schemes that conserve the free energy. For the local orbital r...
متن کاملMolecular dynamics study of polarizable ion models for molten AgBr.
Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for alpha-AgI, to which the induced dipole polarization of the ions is added. In the first (PIM1) the dipole moments are only induced by the local electric field, while...
متن کاملLagrangian Strain Tensor Computation with Higher Order Variational Models
Alexander Hewer1 [email protected] Joachim Weickert1 [email protected] Tobias Scheffer2 [email protected] Henning Seibert2 [email protected] Stefan Diebels2 [email protected] 1 Mathematical Image Analysis Group Saarland University, Campus E1.7 66041 Saarbrücken, Germany 2 Chair of Applied Mechanics Saarland University, Campus A4.2 66041 Saarb...
متن کاملNext generation extended Lagrangian first principles molecular dynamics.
Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dyna...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b01041