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WIREs Comput Mol Sci
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Quantum Monte Carlo methods

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Abstract Simulations of complex systems have seen rapid progress over the last decade not only due to the continuous acceleration of computer resources but also due to improvements of methods and algorithms. Simulations complement experiments and model calculations in the effort to get insight into complex systems such as materials, complex liquids, or complicated molecules. As such, computer simulations are a strongly interdisciplinary field where chemistry meets physics, biology, and material science. Most simulations are based on classical physics because the interaction between atoms or even larger entities can be modeled accurately with classical mechanics for most problems as long as no chemical reactions are involved. If the interaction between atoms in a molecule or between molecules is to be calculated, for instance, to obtain parameters for modeling the interactions in classical simulations, classical physics has to be abandoned because these interactions involve the electron distributions which require a quantum mechanical description. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 388–402 DOI: 10.1002/wcms.40 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

Adenine/thymine and cytosine/guanine base pairs as calculated with fixed‐node diffusion quantum Monte Carlo. The bases can interact via hydrogen bonding (Watson–Crick, wc) or via a π‐stacking conformation (st). (Reprinted with permission from Ref 115. Copyright 2008 American Chemical Society.)

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Drift–diffusion process visualized for a Helium atom. The walker consists of the two electron positions. The initial walker is shown in violet, the following steps in blue. The drift toward the nucleus is shown as solid arrows, the intermediate position as hollow circles, and the random diffusion step with dotted arrows.

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