Desarrollo de metodos de simulación en dinámica molecular utilizando computadoras cuanticas

Abstract

The field of materials study had many ways of being approached, one of the ways of carrying out these studies was through molecular dynamics and a fundamental part of this was the calculation of fundamental, since with these molecular dynamics calculations could be carried out much more precise. However, simulating molecules on a classical computer was a problem that scaled ex ponentially as the size of the molecule increased. With the aim of reducing the scalability of the problem, quantum processors were used with which the molecular simulation methods were de veloped and improved to understand their behavior. For the study, a variational quantum algorithm was used, specifically the variational quantum eigensolver (VQE), with which the fundamental en ergy was determined locally in quantum processor simulators for the molecules of N2, BF H2, C, CH4, the IBM quantum processor simulator (ibmq qasm simulator) was also used to determine the ground state energy of the CH4 molecule with several optimizers. The molecule that was sim ulated in the quantum processor (ibm nairobi) was the CH4 molecule with the Adam optimizer. It was recorded in the local simulation that the energy of the molecules presented differed between 1% and 5% from the results recorded experimentally, likewise the experiment carried out in the IBM quantum processor simulator recorded by 1.44% difference with the experimental results. Finally, the result of the quantum processor, the energy differed by 4.28% with the energy calcu lated experimentally.