A team of scientists from Freie Universität Berlin have developed a method using artificial intelligence to calculate the basic Schrödinger equation for a quantum system
Quantum chemistry is used to predict the chemical and physical properties of molecules based on the arrangement of their atoms in space. In theory, this avoids time-consuming and resource-intensive laboratory experiments. But in practice, solving the equation can be very difficult
The university team has developed an in-depth learning method that can combine the precision of solving equations with the efficiency of computation. “We believe our approach could have a major impact on the future of quantum chemistry”, said Frank Noah, who led the team's efforts.
The focal point of quantum chemistry and the Schrödinger equation is the wave function – a mathematical object that perfectly determines the behavior of electrons in a molecule
Currently, many quantum chemistry methods completely abandon the expression of the wave function, some even represent the function using a huge math building block, which makes it very difficult to put into practice
What is the neural network that the team created is to present a new way of representing these wave functions. “Instead of the standard approach to train the wave function from mathematical components, we have designed a neural network capable of learning the complex models of how electrons exist around nuclei,” Noah
“A particularity of electronic wave functions is their asymmetry. When two electrons are exchanged, the wave function must change its signals. We had to integrate this property into the architecture of the neural network for the approach to work”, comments Jan Hermann, who designed the main features of the method.
Although the design is promising, it still has to overcome many challenges before it is ready for industrial application “This is still basic research, but this is a new take on an old problem in molecular science and materials. We are excited about the possibilities this opens up” Hermann and Noe agree
“Because science balances its knowledge on us, science without consciousness is equivalent to science of the unconscious” Behind this sentence, that was undoubtedly a knot in your mind, I promise you that as common as possible the topics I cover are the key to participation and you are in the right place
Schrödinger's equation, artificial intelligence, Erwin Schrödinger, wave function
News – FR – Artificial intelligence solves the Schrödinger equation – NetCost & Security