Isomerization Reactions in Quantum Computers

Joaquín Molina Pontificia Universidad Católica de Chile

Quantum computers can solve a wide range of computational problems, including molecular optimization and simulations. An effective approach to harnessing the capabilities of quantum computing is the Variational Quantum Eigensolver (VQE), an algorithm that combines quantum and classical resources to determine the minimum energy of molecules. In this work, we apply the VQE algorithm to explore molecular electronic structures, focusing on the simulation of molecular configurations and isomerization reactions by using currently available quantum computers.

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