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Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
This paper addresses the challenge of scaling quantum computing by employing distributed quantum algorithms across multiple processors. We propose a novel circuit partitioning method that leverages graph partitioning to optimize both qubit…
A propagation method for the scattering of a quantum wave packet from a potential surface is presented. It is used to model the quantum reflection of single atoms from a corrugated (metallic) surface. Our numerical procedure works well in…
Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
This review focuses on nuclear reactions in astrophysics and, more specifically, on reactions with light ions (nucleons and alpha particles) proceeding via the strong interaction. It is intended to present the basic definitions essential…
Motivated by the question of how to pattern a surface in order to best speed nucleation from solution, we build on the work of Page and Sear [Phys. Rev. Lett. 97, 65701 (2006)] and calculate rates and free energy profiles for nucleation in…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
We propose a novel method to calculate logical error rates in surface codes, assuming independent and identically distributed physical errors. We show how to use our method to analyze hypothetical quantum computers with various…
Rate coefficients for rotational transitions in H_2 induced by H_2 impact are presented. Extensive quantum mechanical coupled-channel calculations based on a recently published (H_2)_2 potential energy surface were performed. The potential…
Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to model a nonadiabatic state-to-state reaction…
In this study of catalytic microfluidic reactors we show that, when optimally structured, these reactors share underlying scaling properties. The scaling is predicted theoretically and verified numerically. Furthermore, we show how to…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
We consider realistic, multi-parameter error models and investigate the performance of the surface code for three possible fault-tolerant superconducting quantum computer architectures. We map amplitude and phase damping to a diagonal Pauli…
Quantum computing applications are an emerging field in high-energy physics. Its ambitious fusion with artificial intelligence is expected to deliver significant efficiency gains over existing methods and/or enable computation from a…
A method to calculate reactions in quantum mechanics is outlined. It is advantageous, in particular, in problems with many open channels of various nature i.e. when energy is not low. In the method there is no need to specify reaction…
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…