Bypassing the Kohn-Sham equations with machine learning
Bypassing the Kohn-Sham equations with machine learning
Abstract Last year, at least 30,000 scientific papers used the Kohn–Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve the Kohn–Sham equations. This should …