Normally, simulations for scientific research are performed on supercomputers as they require tremendous compute throughput. There are also types of research — such as simulation of quantum behavior of molecules with exponentially more interacting states — that require quantum computers to simulate them, or simplifications to make the task suitable for modern supercomputers. However, Chinese scientists from Sunway have successfully used an AI model and an existing Oceanlite supercomputer to model complex quantum chemistry at the scale of real molecules, which is both a scientific and technological breakthrough, reports VastData.
A quantum state in quantum mechanics — described by a wavefunction (Ψ) — determines all possible configurations of a quantum system, such as the positions, spins, or energy levels of particles like electrons in a molecule, along with their probabilities. Modeling it is challenging because the state space grows exponentially with the number of particles, making it impossible (and not feasible) to simulate on classic supercomputers that we use today. To that end, scientists use a variety of approximation methods to simplify the quantum equations while preserving accuracy to describe molecular structures, reactions, and energies. However, the scaling of existing methods that approximate the wavefunction is limited to small molecules.
