Related papers: Quantum Transition-State Theory
We present a simple method for the calculation of reaction rates in the Fermi golden-rule limit, which accurately captures the effects of tunnelling and zero-point energy. The method is based on a modification of the recently proposed…
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…
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.…
We introduce a framework for computing time-dependent quantum transition rates (QTRs) that describe the pace of evolution of a quantum state from a given subspace to a target subspace. QTRs are expressed in terms of flux-flux correlators…
This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
Transition state theory (TST) is generalized for the nonequilibrium system with power-law distributions. The stochastic dynamics that gives rise to the power-law distributions for the reaction coordinate and momentum is modeled by the…
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…
Quantum State Tomography (QST) is a fundamental technique in Quantum Information Processing (QIP) for reconstructing unknown quantum states. However, the conventional QST methods are limited by the number of measurements required, which…
The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in…
Quantum state tomography (QST) is a central task for quantum information processing, enabling quantum cryptography, computation, and state certification. Traditional QST relies on projective measurements of single- and two-qubit Pauli…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
This paper presents a new Symmetrical Theory (ST) of nonrelativistic quantum mechanics which postulates: quantum mechanics is a theory about complete experiments, not particles; a complete experiment is maximally described by a complex…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
Quantum state tomography (QST) is a fundamental technique for estimating the state of a quantum system from measured data and plays a crucial role in evaluating the performance of quantum devices. However, standard estimation methods become…
A model is proposed for studying the reaction dynamics in complex quantum systems in which the complete mixing of states is hindered by an internal barrier. Such systems are often treated by the transition-state theory, also known in…
A general semiclassical theory for the calculation of reaction rate constants is developed. The theory can be understood as a formal framework that encompasses existing semiclassical methods: instanton theory and semiclassical transition…
Quantum state tomography (QST) is the gold standard technique for obtaining an estimate for the state of small quantum systems in the laboratory. Its application to systems with more than a few constituents (e.g. particles) soon becomes…
Quantum state tomography (QST) is the process of reconstructing the state of a quantum system (mathematically described as a density matrix) through a series of different measurements, which can be solved by learning a parameterized…
We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that…