Studio di dimeri molecolari tramite algoritmi quantistici variazionali e teoria dell'informazione

Quantum computing is a rapidly growing field that holds a lot of promises to simulate quantum systems more efficiently than classical computers. Since molecules are quantum systems by nature, quantum computers could one day allow us to study them with much higher accuracy and lower computational cost. While much of the current work in quantum chemistry with quantum computers focuses on isolated molecules, my goal is to move toward intermolecular interactions, which are crucial in fields like drug design, materials science, and biochemistry. To simulate these systems, I used a variational quantum algorithm in a quantum computer emulator to calculate the ground state energy and an optimized ansatz. Another part of my work involved applying ideas from quantum information theory, particularly entropy and entanglement. In simple terms, entanglement tells us how strongly two parts of a quantum system are connected to each other. In my case, I looked at the entanglement between orbitals that belong to different molecules in a dimer. The idea is this: if we can measure how much entangled two orbitals are, we might be able to say something about the strength or nature of the interaction between the two molecules. In summary, my thesis combines quantum algorithms with tools of quantum information theory to explore new ways of characterizing molecular interactions at the quantum level.