https://www.selleckchem.com/pr....oducts/gkt137831.htm
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008, 100, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix, including fractional occupation numbers at elevated electronic temperatures. In contrast to regular direct Born-Oppenheimer molecular dynamics simulations, no iterative self-consistent field optimization is required prior to the force evaluations. To sample regions of the potential energy landscape where the gap is small
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