相关论文: Non-uniqueness of quantum transition state theory …

This dissertation unifies one of the central methods of classical rate calculation, `Transition-State Theory' (TST), with quantum mechanics, thereby deriving a rigorous `Quantum Transition-State Theory' (QTST). The resulting QTST is…

The definition of the classical transition state theory (TST) as a t= 0+ limit of the flux-side time correlation function relies on the assumption that simultaneous measurement of population and flux is a well defined physical process.…

Surprisingly, there exists a quantum flux-side time-correlation function which has a non-zero short-time (t->0+) limit, and thus yields a rigorous quantum generalization of classical transition-state theory (TST). In this Part I of two…

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…

Classical transition state theory (TST) is the cornerstone of reaction rate theory. It postulates a partition of phase space into reactant and product regions, which are separated by a dividing surface that reactive trajectories must cross.…

It was shown recently that there exists a true quantum transition-state theory (QTST) corresponding to the t->0+ limit of a (new form of) quantum flux-side time-correlation function. Remarkably, this QTST is identical to ring-polymer…

In a previous article [J. Chem. Phys. 138, 084108 (2013)], we showed that the $t\to 0_+$ limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the $t\to 0_+$ limit of a new type of quantum flux-side time-correlation function,…

Quantum tomography is a cornerstone of quantum information science, enabling the reconstruction of states and channels from experimental data. Here we introduce a new paradigm, temporal state tomography (TST), for reconstructing quantum…

The Stone theorem requires that in a physical Hilbert space ${\cal H}$ the time-evolution of a stable quantum system is unitary if and only if the corresponding Hamiltonian $H$ is self-adjoint. Sometimes, a simpler picture of the evolution…

To date, all proposed quantum algorithms for simulating quantum field theory (QFT) simulate (continuous-time) Hamiltonian lattice QFT as a stepping stone. Two overlooked issues are how large we can take the timestep in these simulations…

Quantum state tomography (QST), the process of reconstructing some unknown quantum state $\hat\rho$ from repeated measurements on copies of said state, is a foundationally important task in the context of quantum computation and simulation.…

An elucidation of the current state of art in quasi-Hermitian quantum theory (QHQT) as inspired by the recent paper by Alase et al (J. Phys. A: Math. Theor. 55 (2022) 244003, paper [1]) is offered. We point out that the author's main…

Quantum walks, both discrete and continuous, serve as fundamental tools in quantum information processing with diverse applications. This work introduces a hybrid quantum walk model that integrates the coin mechanism of discrete walks with…

The 2023 second edition of a 2006 encyclopedia article on mathematical aspects of quantum field theory in curved spacetimes (QFTCST). Section-titles (with new sections indicated with stars) are: Introduction and preliminaries, Construction…

Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when…

Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first…

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…

In this paper, we propose a novel Quantum Spacetime Theory (QST) that reinterprets spacetime as an emergent structure, challenging the traditional block universe paradigm and aligning with research into emergent spacetime. Using a sphere…

The speed limit of quantum state transfer (QST) in a system of interacting particles is not only important for quantum information processing, but also directly linked to Lieb-Robinson-type bounds that are crucial for understanding various…

Quantum state transfer (QST) provides a method to send arbitrary quantum states from one system to another. Such a concept is crucial for transmitting quantum information into the quantum memory, quantum processor, and quantum network. The…