We present an analysis of the equilibrium limits of the two most widely used approaches for simulating the dynamics of molecular systems that combine both quantum and classical degrees of freedom.â€¦ (More)

Recent experiments have demonstrated the breakdown of the Born-Oppenheimer approximation when NO undergoes inelastic scattering from a Au(111) surface. In this paper, we provide a simple theoreticalâ€¦ (More)

We examine the equilibrium limits of self-consistent field (Ehrenfest) mixed quantum-classical dynamics. We derive an analytical expression for the equilibrium mean energy of a multistate quantumâ€¦ (More)

Accurate calculations of large systems remain a challenge in electronic structure theory. Hybrid energy techniques are a promising family of methods for treating such systems. Expanding on previousâ€¦ (More)

We re-examine the analysis of the equilibrium limits of the fewest switches surface hopping algorithm for mixed quantum-classical dynamics. In contrast with previously reported results, we show thatâ€¦ (More)

Hybrid QM:QM (quantum mechanics:quantum mechanics) and QM:MM (quantum mechanics:molecular mechanics) methods are widely used to calculate the electronic structure of large systems where a fullâ€¦ (More)

An accurate first-principles treatment of chemical reactions for large systems remains a significant challenge facing electronic structure theory. Hybrid models, such as quantum mechanics:molecularâ€¦ (More)