What drives computation chemistry forward: theory or computing power?

Abstract

History is often thought to be dull and boring -where large numbers of facts are memorized for passing exams. But the past informs the present and future, especially in delineating the context surrounding specific events that, in turn, help provide a deeper understanding of their causes and implications. Scientific progress (whether incremental or breakthroughs) is built upon prior work. Chronological examination of the field's evolution reveals the existence of major "epochs" (e.g., transition from semi-empirical methods to first principles calculations), and the centrality of key ideas (e.g., Schrodinger equation and Born Oppenheimer approximation) in potentiating progress in the field. The longstanding question of whether computing power (both capacity and speed) or theoretical insights play a more important role in advancing computation chemistry was examined by taking into account the field's development holistically. Specifically, availability of large amount of computing power at declining cost, and advent of graphics processing unit (GPU) powered parallel computing are enabling tools for solving up to now intractable problems. On the other hand, this essay argues (using Born Oppenheimer approximation as an example) that theoretical insights' role in unlocking problems through simple (but insightful) assumptions is often overlooked. Collectively, the essay should be useful as a primer for appreciating major development periods in computation chemistry, from which counterfactual questions illuminate the relative importance of intuition and advances in computer science in moving the field forward.