We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and
its most recent development. The molecular dynamics framework is first derived for general …

Time-dependent density functional theory (TDDFT) based approaches have been
developed in recent years to model the excited-state properties and transition processes of …

It is shown how the electronic equations of motion in extended Lagrangian Born–
Oppenheimer molecular dynamics simulations [AMN Niklasson, Phys. Rev. Lett. 100 …

In recent work [Coretti et al., J. Chem. Phys., 2018, 149, 191102], a new algorithm to solve
numerically the dynamics of the shell model for polarization was presented. The approach …

Extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) in its most
recent shadow potential energy version has been implemented in the semiempirical …

The inertial extended Lagrangian/self-consistent field scheme (iEL–SCF) has been adopted
for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, which …

Extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD)[AMN Niklasson,
Phys. Rev. Lett. 100, 123004 (2008)] is formulated for orbital-free Hohenberg–Kohn density …

A shadow molecular dynamics scheme for flexible charge models is presented where the
shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of …

Extended Lagrangian Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008, 100,
123004] is presented for Hartree–Fock theory, where the extended electronic degrees of …

In order to accelerate molecular dynamics simulations using polarizable force fields, we
combine a new extended Lagrangian approach that eliminates the self-consistent field step …