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We construct the velocity map images of the proton transfer reaction between helium and molecular hydrogen ions H2+. We perform simulations of imaging experiments at one representative total collision energy taking into account the inherent…
We describe a method for obtaining the scattering matrix for nuclear or chemical reactions on a finite lattice. Aside from the preparation of the initial and final states as wave packets, the only other operation required is unitary time…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…
The surface code is a promising candidate for fault-tolerant quantum computation, achieving a high threshold error rate with nearest-neighbor gates in two spatial dimensions. Here, through a series of numerical simulations, we investigate…
Graph partitioning has many applications in powersystems from decentralized state estimation to parallel simulation. Focusing on parallel simulation, optimal grid partitioning minimizes the idle time caused by different simulation times for…
We review quantum information processing with cold neutral particles, that is, atoms or polar molecules. First, we analyze the best suited degrees of freedom of these particles for storing quantum information, and then we discuss both…
Quantum computers are emerging as a viable alternative to tackle certain computational problems that are challenging for classical computers. With the rapid development of quantum hardware such as those based on trapped ions, there is…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
Quantum-mechanical close-coupling calculations for state-to-state cross sections and thermal rates are reported for H2+H2 collisions. Two recently developed potential energy surfaces (PES) for the H2-H2 system are applied, namely, the…
A quantum-mechanical formulation of energy transfer between closely spaced surfaces is given. Coupling between the two surfaces arises from the atomic dipole-dipole interaction involving transverse-photon exchange. The exchange of photons…
An enduring challenge in computer science is reducing the runtime required to solve computational problems. Quantum computing has attracted significant attention due to its potential to deliver asymptotically faster solutions to certain…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
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…
A quantum algorithm is developed to calculate decay rates and cross sections using quantum resources that scale polynomially in the system size assuming similar scaling for state preparation and time evolution. This is done by computing…
Nuclear reaction rates are one of the most important ingredients in describing how stars evolve. The study of the nuclear reactions involved in different astrophysical sites is thus mandatory to address most questions in nuclear…
We address the problem of optimal estimation of the relative phase for two-dimensional quantum systems in mixed states. In particular, we derive the optimal measurement procedures for an arbitrary number of qubits prepared in the same mixed…
Current technological advancements of quantum computers highlight the need for application-driven, practical and well-defined methods of benchmarking their performance. As the existing NISQ device's quality of two-qubit gate errors rate is…
We introduce an optimisation method for variational quantum algorithms and experimentally demonstrate a 100-fold improvement in efficiency compared to naive implementations. The effectiveness of our approach is shown by obtaining…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…