Quantum chemistry is now capable of being used on a wide variety of computational platforms and is no longer limited to use on Linux-based desktops or even high-performance computing clusters. Recent work has shown that commercial cloud computing is able to support quantum chemistry for a wide range circumstances. Additionally, LiveUSB devices are also a viable platform for small quantum chemical jobs especially when there exists hardware but not technical know-how by the user. Virtual machines and distributed “background” computations are also emerging as a way to bring more computational power to bear for various applications. Just like the old expression, you can have it two of the following ways: good, fast, and cheap. This presentation will discuss the benefits and drawbacks of utilizing commercial cloud computing, LiveUSB devices, virtual machines, and distributed virtual computations on existing hardware as new tools for quantum chemistry. The barrier for utilization of quantum chemistry for research or instruction is lessened uniquely by these technologies.

Quantum chemistry on diverse computational platforms: Tradeoffs among cost, accuracy, and speed

251st National Meeting (2016)

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