Computational chemistry should have a place in the standard undergraduate curriculum because it is an essential part of the toolbox for all modern researchers—experimentalists and theorists alike. While the more recent undergraduate physical chemistry textbooks include exercises using packaged Hartree-Fock/DFT calculations, these methods are treated as a “black-box” level. However, this “black box” approach does not foster a critical perspective to computational results or offer the ability to participate in computational chemistry research. A better way to understand something is to build it yourself—but how? My new textbook, Introduction to Computational Physical Chemistry (University Science Books, 2017 http://www.uscibooks.com/schrier.htm ), provides a bridge between the traditional “solve a bunch of equations by hand for a very simplified model system” approach used in most introductory physical chemistry textbooks and the practical computational methods that can be used to solve research problems, at a level suitable for undergraduates with no prior computer programming experience. Students learn computational chemistry by writing their own programs to perform classic thermodynamic and quantum chemistry calculation (e.g., Metropolis Monte Carlo techniques, Ising model simulations, molecular dynamics, deterministic and stochastic kinetics, Hartree-Fock theory, Hückel theory, band theory of solids, density functional theory, etc.) By building the software themselves—from the “ground up”—they get a fundamental understanding of the algorithms that are used in more sophisticated software packages, and as a side benefit learn elements of computer programming and debugging that they can apply to their research and other tasks. Rather than replace any of the (many) physical textbooks on the market, Introduction to Computational Physical Chemistry can be used either as a “parasitic” textbook that supplements a traditional introductory undergraduate physical chemistry course, or as a standalone textbook for a dedicated course on computational chemistry methods for advanced undergraduates or beginning graduate students. In this talk, I will discuss the general conceptual framework and topics covered, provide examples of the approach, and reflect on the challenges and benefits of teaching this material to every undergraduate chemistry and biochemistry majors at a small liberal arts college for the past seven years.

Introduction to computational physical chemistry: Integrating computational method development into the standard undergraduate physical chemistry curriculum

254th National Meeting (2017)

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