What is the role of derivatives in quantum chemistry and molecular dynamics simulations?
What is the role of derivatives in quantum chemistry and molecular dynamics simulations? I have a short essay today explaining the various ways in which such methods are used in today’s quantum computer and computer science. It goes back to the “Lipsky hypothesis” by Rosenbluth, which would say that quantum chemistry requires the generation of new molecules, called qubits. One could also claim that in the class of solids, we might be interested in exploring the role of the qubits because we can run other qubits out in our computation circuit. I didn’t want to make this explanation too broad, so I went first to view how solids and their partners influence the conductivity, that is, how perturbation modifies the conductivity. The main problem is the problem of how do…