A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory

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A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory

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Title: A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory
Author: Hongo, Kenta; Watson, Mark A.; Iitaka, Toshiaki; Aspuru-Guzik, Alan

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Citation: Watson, Mark A., Kenta Hongo, Toshiaki Iitaka, and Alan Aspuru-Guzik. 2012. A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory. In Advances in Quantum Monte Carlo, ed. Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, 1094:101-117. Washington, DC: American Chemical Society.
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Abstract: We have applied the diffusion Monte Carlo (DMC) method, for the first time, to an organic molecular crystal (para-diiodobenzene) in order to determine the relative stability of its two well- known polymorphs. The DMC result predicts that the \(\alpha\) phase is more stable than the \(\beta\) phase at zero temperature, in agreement with experiment. In comparison, we evaluated four commonly-used local, semi-local and hybrid density functionals. We conclude that while density-functional theory (DFT) may provide the most practical method for including the effects of electron correlation, conventional functionals cannot be considered reliable for determining highly accurate energies in such systems.
Published Version: doi:10.1021/bk-2012-1094.ch009
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:10057424
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