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Sarah Wolf, Emanuele Curotto and Massimo Mella Quantum monte carlo methods for constrained systems International Journal of Quantum Chemistry 114

Version of Record online: 28 FEB 2014 | DOI: 10.1002/qua.24647

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Atomistic quantum simulations of molecular clusters are rendered particularly challenging by the large difference in the time scales between the processes dominating the intramolecular and intermolecular degrees of freedom. In stochastic simulations especially, a useful simplification is introduced when constraining the stiff, high-frequency intermolecular modes, like bond stretching or angles. This, however, creates curved spaces that require the development of algorithms specifically designed to handle this added geometric complexity within the quantum Monte Carlo framework.

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