Informing Empirically Fitted Density Functionals about the Physics of Interelectronic Interactions.

Further progress in constructing highly accurate density functionals by enforcing known laws of interelectron interactions is slow, so fitting techniques are usually employed nowadays. These approaches were shown to lead to overfitting when a functional becomes unreliable for properties on which it was not trained on. An approach to maintain the correct physical behavior of a functional during its training is required to build more complex and accurate functionals, including those based on neural networks.