Preprint Essay Version 1 Preserved in Portico This version is not peer-reviewed

What Drives Computational Chemistry Forward: Theory or Computational Power?

Version 1 : Received: 16 January 2020 / Approved: 17 January 2020 / Online: 17 January 2020 (10:25:26 CET)

How to cite: Ng, W. What Drives Computational Chemistry Forward: Theory or Computational Power?. Preprints 2020, 2020010189. Ng, W. What Drives Computational Chemistry Forward: Theory or Computational Power?. Preprints 2020, 2020010189.


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 computational chemistry’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 computational 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 hitherto 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 computational chemistry, from which counterfactual questions illuminate the relative importance of theoretical insights and advances in computer science in moving the field forward.


theory; simulation; computational power; epochs, science history


Chemistry and Materials Science, Theoretical Chemistry

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