Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

Abstract

2012, 108, 253002] presented a machine learning approximation for this functional achieving chemical accuracy on a one-dimensional model system. However, a poor performance with respect to the functional derivative, a crucial element in iterative energy minimization procedures, enforced the application of a computationally expensive projection method. In this work we circumvent this issue by including the functional derivative into the training of various machine learning models. Besides kernel ridge regression, the original method of choice, we also test the performance of convolutional neural network techniques borrowed from the field of image recognition.

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