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Quantum chemistry simulations offers beguiling possibility of ‘solving chemistry’

April 21, 2020

Quantum chemistry simulations offers beguiling possibility of ‘solving chemistry’

Deep QMC is more expensive than DFT, but can be much, much more accurate than other quantum chemistry methods with similar cost,’ he comments. I think that the same thing is going to happen also in this case, hopefully, and that we will move from these first applications to larger systems,’ he says. Noé’s group studied molecular hydrogen, lithium hydride, beryllium and boron atoms, and a linear chain of 10 hydrogen chain atoms. ‘If we can scale quasi-accurate solutions of the electronic Schrödinger equation to 50–100 electrons we can cover a wide variety of chemistry,’ including small organic molecules, he adds. For example, Fermi Net predicts the dissociation curve of a nitrogen molecule to ‘significantly higher accuracy than the coupled cluster method’, says Pfau. In chemistry, deep learning may be able to solve the Schrödinger equation for the electrons around atoms by finding their wave functions almost exactly, says Noé. We find that this neural network can perform better than some of the more standard chemistry techniques like coupled cluster, on some molecular dimers,’ Choo says.

Article from Chemistry World.