Extended Hellmann–Feynman forces, canonical representations, and exponential propagators in the mixed quantum-classical molecular dynamics

Extended Hellmann-Feynman theorem for no

Extended Hellmann-Feynman theorem for non-stationary states and its application in quantum-classical molecular dynamics simulations

✍ P. Bala; B. Lesyng; J.A. McCammon 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 645 KB

An extended Hellmann-Feynman theorem for non-stationary states is presented. For systems in which some particles are described quantum-mechanically and others classically, the extended theorem allows one to determine more precisely the forces exerted by quantum particles on classical particles. The