most citedExtended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U

1 citations · 1 across the 2 of their papers we have counts for

collaborators

2 papers

quant-ph2024

Heat and Work in Quantum Thermodynamics: a Cybernetic Approach

William Rupush, Oscar Grånäs

We present a new proposal for distinguishing heat from work based on a control-theoretic observability decomposition. We derive a Hermitian operator representing instantaneous diss…

physics.chem-ph2023★ 1 cited

Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U

Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2

Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+…