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A fundamental problem with attempting to quantize general relativity is its perturbative non-renormalizability. However, this fact does not rule out the possibility that non-perturbative effects can be computed, at least in some…
When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barrier- becomes time-dependent. We show that for periodic…
Estimating transition rates in open quantum systems is hampered by computing-resource demands that grow rapidly with system size. We present a quantum-simulation framework that enables efficient estimation by recasting the transition rate,…
A general technique for the periodic orbit quantization of systems with near-integrable to mixed regular-chaotic dynamics is introduced. A small set of periodic orbits is sufficient for the construction of the semiclassical recurrence…
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.…
A method to approximate transmission probabilities for a nonseparable multidimensional barrier is applied to a waveguide model. The method uses complex barrier-crossing orbits to represent reaction probabilities in phase space and is…
Semiclassical techniques have proven to be a very powerful method to extract physical effects from different quantum theories. Therefore, it is expected that in the near future they will play a very prominent role in the context of quantum…
We derive uniform approximations for contributions to Gutzwiller's periodic-orbit sum for the spectral density which are valid close to bifurcations of periodic orbits in systems with mixed phase space. There, orbits lie close together and…
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…
We develop a general framework for the construction of probabilities for the time of arrival in quantum systems. The time of arrival is identified with the time instant when a transition in the detector's degrees of freedom takes place.…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
We derive a quantum master equation for an atom coupled to a heat bath represented by a charged particle many-body environment. In Born-Markov approximation, the influence of the plasma environment on the reduced system is described by the…
A typical quantum experiment has a bunch of apparatuses placed so that quantum systems can pass between them. We regard each use of an apparatus, along with some given outcome on the apparatus (a certain detector click or a certain meter…
We introduce a formalism for the calculation of the time of arrival t at a detector of particles traveling through interacting environments. We develop a general formulation that employs quantum canonical transformations from the free to…
A recent article (D.A. Brown, et al., Phys. Rev. C98 024616 (2018)) rproposed a modification of the cross section formula used in practical calculations of compound nucleus reactions. We discuss the main concepts and approximations of…
Reaction networks are a general formalism for describing collections of classical entities interacting in a random way. While reaction networks are mainly studied by chemists, they are equivalent to Petri nets, which are used for similar…
Computing reaction rates in biomolecular systems is a common goal of molecular dynamics simulations. The reactions considered often involve conformational changes in the molecule, either changes in the structure of a protein or the relative…
A statistical-mechanical treatment of collision leads to a formal connection with transition-state theory, suggesting that collision theory and transition-state theory might be joined ultimately as a collision induced transition state…
Transition amplitudes and transition probabilities are relevant to many areas of physics simulation, including the calculation of response properties and correlation functions. These quantities can also be related to solving linear systems…
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a comprehensive quantum resource estimation using…