As DFT matures, will it become a push-button technology?

Abstract

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or reactions they’re studying. The spread of user-friendly quantum chemistry software has aided the democratization of DFT by allowing nonexperts to do computational analyses that might once have required a theoretical chemist’s expertise. And today there’s another option: private companies that will perform DFT calculations for chemists. It seems clear that DFT’s transformation into a broadly accessible tool has helped advance chemistry. But its evolution also raises questions: Have DFT calculations matured to the point that they have become a technical exercise—like obtaining a nuclear magnetic resonance spectrum—rather than an intellectual one? And if you hire a company to run calculations for you, how should you disclose its involvement, especially in the interest of reproducibility? The answers are complex,...