Finding Density Functionals with Machine Learning
Finding Density Functionals with Machine Learning
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of noninteracting fermions in 1D, mean absolute errors below $1\text{ }\text{ }\mathrm{kcal}/\mathrm{mol}$ on test densities similar to the training set are reached with fewer than 100 training densities. A predictor identifies if a test …