In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical non-adiabatic transition between different potential energy surfaces in which cases the classical Born-Oppenheimer approximation breaks down. The model is derived using the Wigner transform and Weyl quantization, and the central idea is to evolve the entire Wigner matrix rather than just the diagonal ent...

We look for extensive adiabatic invariants in nonlinear chains in the thermodynamic limit. Considering the quadratic part of the Klein-Gordon Hamiltonian, by a linear change of variables we transform it into a sum of two parts in involution. At variance with the usual method of introducing normal modes, our constructive procedure allows us to exploit the complete resonance, while keeping the ex...

We extend an investigation into the bifurcation phenomena exhibited by an oxidation reaction in an adiabatic reactor to the case of a diabatic reactor. The primary bifurcation parameter is the fuel fraction; the inflow pressure and inflow temperature are the secondary bifurcation parameters. The inclusion of heat loss in the model does not change the static steady-state bifurcation diagram; the...

The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to a...

The reaction rate of adiabatic proton/hydrogen/hydride (H) transfers in condensed phase is examined by combining the semiquantal time-dependent Hartree theory and the multidimensional transition state theory, which takes into account the zero-point effect and the dynamical modulation of the wavepacket width in the adiabatic transfer regime. By applying the theory to a model potential consisting...

*Correspondence: Itay Hen, Information Sciences Institute, University of Southern California, 4676 Admiralty Way, Marina del Rey, CA 90292, USA e-mail: [email protected] We introduce a set of quantum adiabatic evolutions that we argue may be used as “building blocks,” or subroutines, in the construction of an adiabatic algorithm that executes Quantum Fourier Transform (QFT) with the same complexi...

We employ surface hopping trajectories to model the short-time dynamics of gas-phase and partially solvated 4-(N,N-dimethylamino)benzonitrile (DMABN), a dual fluorescent molecule that is known to undergo a nonadiabatic transition through a conical intersection. To compare theory vs time-resolved fluorescence measurements, we calculate the mixed quantum-classical density matrix and the ensemble ...

The method of adiabatic invariants for time dependent Hamiltonians is applied to a massive scalar field in a de Sitter space-time. The scalar field ground state, its Fock space and coherent states are constructed and related to the particle states. Diverse quantities of physical interest are illustrated, such as particle creation and the way a classical probability distribution emerges for the ...

Geometric phase that manifests itself in number of optic and nuclear experiments is shown to be a useful tool for realization of quantum computations in so called holonomic quantum computer model (HQCM). This model is considered as an externally driven quantum system with adiabatic evolution law and finite number of the energy levels. The corresponding evolution operators represent quantum gate...

Recently, Marzlin and Sanders (2004) demonstrated an inconsistency when the adiabatic approximation was applied to specific, ”inverse” time-evolving systems. Following that, Tong et al. (2005) showed that the widely used traditional adiabatic conditions are insufficient to guarantee the validity of the adiabatic approximation for this class of systems. In this article we explore the origin of t...