Extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics for higher-order symplectic integration
| dc.creator | Niklasson, Anders M. N. | |
| dc.date | 2007-11-21 | |
| dc.date | 2008-03-07 | |
| dc.date.accessioned | 2026-07-07T09:25:06Z | |
| dc.date.available | 2026-07-07T09:25:06Z | |
| dc.description | 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 extended electronic degrees of freedom as auxiliary dynamical variables in addition to the nuclear coordinates and momenta. While the nuclear degrees of freedom propagate on the Born-Oppenheimer potential energy surface, the extended auxiliary electronic degrees of freedom evolve as a harmonic oscillator centered around the adiabatic propagation of the self-consistent ground state. The formulation enables the application of higher-order symplectic or geometric integration schemes that are stable and energy conserving even under incomplete self-consistency convergence. It is demonstrated how the extended Born-Oppenheimer molecular dynamics improves the accuracy by over an order of magnitude compared to previous formulations at the same level of computational cost. | |
| dc.description | 4 pages, 1 figure | |
| dc.identifier | https://arxiv.org/abs/0711.3466 | |
| dc.identifier | http://arxiv.org/abs/0711.3466 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/156293 | |
| dc.subject | Materials Science | |
| dc.title | Extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics for higher-order symplectic integration | |
| dc.type | text |