Related papers: Transition-state dynamics in complex quantum syste…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
The quantum normal form approach to quantum transition state theory is used to compute the cumulative reaction probability for collinear exchange reactions. It is shown that for heavy atom systems like the nitrogen exchange reaction the…
Using a Lagrangian which contains quarks as elementary degrees of freedom and mesons as bound states, a transport formalism is developed, which allows for a dynamical transition from a quark plasma to a state, where quarks are bound into…
We propose a Hamiltonian of ultracold spinless atoms in optical lattices including the two-body interaction of nearest neighbors, which reduces to the Bose-Hubbard model in weak interaction limit. An atom-pair hoping term appearing in the…
For the embedded Gaussian orthogonal ensemble (EGOE) of random matrices, the strength sums generated by a transition operator acting on an eigenstate vary with the excitation energy as the ratio of two Gaussians. This general result is…
We develop a resonance theory to describe the evolution of open systems with time-dependent dynamics. Our approach is based on piecewise constant Hamiltonians: we represent the evolution on each constant bit using a recently developed…
The transmission of an interacting Bose-Einstein condensate incident on a repulsive Gaussian barrier is investigated through numerical simulation. The dynamics associated with interatomic interactions are studied across a broad parameter…
We consider the general scenario of an excited level |i> of a quantum system that can decay via two channels: (i) via a single-quantum jump to an intermediate, resonant level |bar m>, followed by a second single-quantum jump to a final…
A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first order quantum…
A study is made of the scattering of two large composite projectiles, such as heavy ions, which are initially prepared in a pure quantum state. It is shown that the quantum field theoretic evolution equation for this system, under certain…
In Part I [J. Chem. Phys. 138, 084108 (2013)] we derived a quantum transition-state theory by taking the t->0+ (short-time) limit of a new form of quantum flux-side time-correlation function containing a ring-polymer dividing surface. This…
Complex systems are composed of many particles or agents that move and interact with one another. The underlying mathematical framework to model many of these systems must incorporate the spatial transport of particles and their…
The quantum statistical treatment of the Rutherford model, considering matter as a system of point charges (electrons and nuclei) is analyzed. First, in the historical context, the solutions of different fundamental problems, such as the…
Flavored mesons containing quarks of unequal masses are studied. The appropriate tool is the Bethe-Salpeter formalism, but its inherent complexity leads to series of difficulties mostly related to the central role played in it by the…
Non-equilibrium critical phenomena generally exist in many dynamic systems, like chemical reactions and some driven-dissipative {reactive} particle systems. Here, by using computer simulation and theoretical analysis, we demonstrate the…
Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical compound space. While extensive databases of experimental…
Despite the fact that a complete theoretical description of critical phenomena in connection with phase transitions has been well-established through the renormalization group theory, the microscopic nature of the phase transitions remains…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
Control of multi-level quantum systems is sensitive to implementation errors in the control field and uncertainties associated with system Hamiltonian parameters. A small variation in the control field spectrum or the system Hamiltonian can…
Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which could serve as the foundation for a digital quantum…