Deep learning to perform quantum chemical calculations.

If we want to calculate the physical properties of matter (such as the electronic state), we need to describe the state of the electron. The equations of motion that we are familiar with cannot describe the states of small objects such as electrons, so we need to use something called quantum mechanics. In quantum mechanics, the state of an electron is described by a complex function, the "wave function". "wave function" is, roughly speaking, electrons' orbitals. The equation below, called the Schrödinger equation, is a basic equation in quantum mechanics that shows the relationship between the wave function and the energy (Hamiltonian, H-hat on the right side), where ψ is the wave function.