Related papers: Optimal choice of dividing surface for the computa…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
We describe an algorithm for using a quantum computer to calculate mean values of observables and the partition function of a quantum system. Our algorithm includes two sub-algorithms. The first sub-algorithm is for calculating, with…
The search for new computational tasks of quantum chemistry that can be performed on current quantum computers is important for the development of quantum computing and quantum chemistry. Although calculations of chemical reactions have a…
This is the documentation for generating random samples from the quantum state space in accordance with a specified distribution, associated with this webpage: http://tinyurl.com/QSampling . Ready-made samples (each with at least a million…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Quantum phase estimation is fundamental to advancing quantum science and technology. While much of the research has concentrated on estimating a single phase, the simultaneous estimation of multiple phases can yield significantly enhanced…
We present an efficient method for rigorous quantum calculations of cross sections for atom-molecule reactive scattering in the presence of a dc electric field. The wavefunction of the reaction complex is expanded in an overcomplete set of…
Quantum computers hold great promise, but it remains a challenge to find efficient quantum circuits that solve interesting computational problems. We show that finding optimal quantum circuits is essentially equivalent to finding the…
The emerging field of quantum computing has shown it might change how we process information by using the unique principles of quantum mechanics. As researchers continue to push the boundaries of quantum technologies to unprecedented…
We explore the effect of spatiotemporally varying substrate temperature profiles on the dynamics and resulting reaction rate enhancement for the catalytic oxidation of CO on Pt(110). The catalytic surface is "addressed" by a focused laser…
A non-conventional approach to calculating reactions in quantum mechanics is presented. Reaction observables are obtained with bound state calculation techniques. The accuracy of the method to calculate few-nucleon response functions is…
We study the opportunities for parallelism for the simulation of surface reactions. We introduce the concept of a partition and we give new simulation methods based on Cellular Automaton using partitions. We elaborate on the advantages and…
Measurement-Based Quantum Computing (MBQC) is inherently well-suited for Distributed Quantum Computing (DQC): once a resource state is prepared and distributed across a network of quantum nodes, computation proceeds through local…
Determining the quantum circuit complexity of a unitary operation is an important problem in quantum computation. By using the mathematical techniques of Riemannian geometry, we investigate the efficient quantum circuits in quantum…
The Fokker-Planck equation models rare events across sciences, but its high-dimensional nature challenges classical computers. Quantum algorithms for such non-unitary dynamics often suffer from exponential {decay in} success probability. We…
We introduce the quantum mechanical formalism for treating surface plasmon polariton scattering at an interface. Our developed theory - which is fundamentally different from the analogous photonic scenario - is used to investigate the…
I assess the potential of quantum computation. Broad and important applications must be found to justify construction of a quantum computer; I review some of the known quantum algorithms and consider the prospects for finding new ones.…
Recently, there has been increasing interest in designing schemes for quantum computations that are robust against errors. Although considerable research has been devoted to developing quantum error correction schemes, much less attention…
Transition state theory formally provides a simplifying approach for determining chemical reaction rates and pathways. Given an underlying potential energy surface for a reactive system, one can determine the dividing surface in phase space…