Related papers: Simulation of Chemical Reactions on a Quantum Comp…
The matrix element method utilizes ab initio calculations of probability densities as powerful discriminants for processes of interest in experimental particle physics. The method has already been used successfully at previous and current…
Predicting the outcome of a chemical reaction using efficient computational models can be used to develop high-throughput screening techniques. This can significantly reduce the number of experiments needed to be performed in a huge search…
The scattering problem can be implemented in a square-integrable basis via the so-called $J$-matrix method. While methods to compute the phase shift in the $J$-matrix approach are known, we introduce a novel formula in square-integrable…
Future quantum computers may serve as a tool to access non-perturbative real-time correlation functions. In this talk, we discuss the prospects of using these to study Compton scattering for arbitrary kinematics. The restriction to a…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
By uncovering the contrast between Artificial Intelligence and Natural-born Intelligence as a computational process, we define closed computing and open computing, and implement open computing within chemical reactions. This involves…
We calculate two-body scattering phase shifts on a quantum computer using a leading order short-range effective field theory Hamiltonian. The algorithm combines the variational quantum eigensolver and the quantum subspace expansion. As an…
Quantum materials research requires co-design of theory with experiments and involves demanding simulations and the analysis of vast quantities of data, usually including pattern recognition and clustering. Artificial intelligence is a…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
An efficient approach for the simulation of ion scattering from solids is proposed. For every encountered atom, we take multiple samples of its thermal displacements among those which result in scattering with high probability to finally…
The Schwinger model, which describes lattice quantum electrodynamics in $1+1$ space-time dimensions, provides a valuable framework to investigate fundamental aspects of quantum field theory, and a stepping stone towards non-Abelian gauge…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We develop a formalism for the scattering of a particle on the $q$-deformed Euclidean space. We write down $q$-versions of the Lippmann-Schwinger equation. Their iterative solutions for a weak scattering potential lead us to $q$-versions of…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
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…
Quantum field theory provides the framework for the most fundamental physical theories to be confirmed experimentally and has enabled predictions of unprecedented precision. However, calculations of physical observables often require great…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
The probability of a quantum particle being detected in a given solid angle is determined by the $S$-matrix. The explanation of this fact in time dependent scattering theory is often linked to the quantum flux, since the quantum flux…
We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…