Nuclear Quantum Effects in Water: A Multiscale Study

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• 作者：Sebastian Fritsch ; Raffaello Potestio ; Davide Donadio ; Kurt Kremer
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：February 11, 2014
• 年：2014
• 卷：10
• 期：2
• 页码：816-824
• 全文大小：514K
• ISSN：1549-9626

文摘

We outline a method to investigate the role of nuclear quantum effects in liquid water making use of a force field derived from ab initio simulations. Starting from a first-principles molecular dynamics simulation, we obtain an effective force field for bulk liquid water using the force-matching technique. After validating that our effective model reproduces the key structural and dynamic properties of the reference system, we use it to perform path integral simulations to investigate the role played by nuclear quantum effects on bulk water, probing radial distribution functions, vibrational spectra, and hydrogen bond fluctuations. Our approach offers a practical route to derive ab initio quality molecular models to study quantum effects at a low computational cost.