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• W2012121165 abstract "The fundamental importance of water for many chemical processes has motivated the development of countless efficient but approximate water potentials for large-scale molecular dynamics simulations, from simple empirical force fields to very sophisticated flexible water models. Accurate and generally applicable water potentials should fulfill a number of requirements. They should have a quality close to quantum chemical methods, they should explicitly depend on all degrees of freedom including all relevant many-body interactions, and they should be able to describe molecular dissociation and recombination. In this work, we present a high-dimensional neural network (NN) potential for water clusters based on density-functional theory (DFT) calculations, which is constructed using clusters containing up to 10 monomers and is in principle able to meet all these requirements. We investigate the reliability of specific parametrizations employing two frequently used generalized gradient approximation (GGA) exchange-correlation functionals, PBE and RPBE, as reference methods. We find that the binding energy errors of the NN potentials with respect to DFT are significantly lower than the typical uncertainties of DFT calculations arising from the choice of the exchange-correlation functional. Further, we examine the role of van der Waals interactions, which are not properly described by GGA functionals. Specifically, we incorporate the D3 scheme suggested by Grimme (J. Chem. Phys. 2010, 132, 154104) in our potentials and demonstrate that it can be applied to GGA-based NN potentials in the same way as to DFT calculations without modification. Our results show that the description of small water clusters provided by the RPBE functional is significantly improved if van der Waals interactions are included, while in case of the PBE functional, which is well-known to yield stronger binding than RPBE, van der Waals corrections lead to overestimated binding energies." @default.
• W2012121165 created "2016-06-24" @default.
• W2012121165 creator A5008626852 @default.
• W2012121165 creator A5026774143 @default.
• W2012121165 date "2013-04-29" @default.
• W2012121165 modified "2023-10-14" @default.
• W2012121165 title "A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections" @default.
• W2012121165 cites W1964882117 @default.
• W2012121165 cites W1964926949 @default.
• W2012121165 cites W1966939946 @default.
• W2012121165 cites W1967108496 @default.
• W2012121165 cites W1975997599 @default.
• W2012121165 cites W1976147568 @default.
• W2012121165 cites W1976499671 @default.
• W2012121165 cites W1981368803 @default.
• W2012121165 cites W1982595063 @default.
• W2012121165 cites W1986556247 @default.
• W2012121165 cites W1988227526 @default.
• W2012121165 cites W1991149034 @default.
• W2012121165 cites W1994732149 @default.
• W2012121165 cites W1997737670 @default.
• W2012121165 cites W1998193373 @default.
• W2012121165 cites W1998860313 @default.
• W2012121165 cites W2000957843 @default.
• W2012121165 cites W2001021305 @default.
• W2012121165 cites W2001676859 @default.
• W2012121165 cites W2002096058 @default.
• W2012121165 cites W2002248394 @default.
• W2012121165 cites W2003193361 @default.
• W2012121165 cites W2008435912 @default.
• W2012121165 cites W2011345639 @default.
• W2012121165 cites W2013988992 @default.
• W2012121165 cites W2015541791 @default.
• W2012121165 cites W2016612689 @default.
• W2012121165 cites W2017447741 @default.
• W2012121165 cites W2017891892 @default.
• W2012121165 cites W2018645809 @default.
• W2012121165 cites W2019427580 @default.
• W2012121165 cites W2020546548 @default.
• W2012121165 cites W2021891874 @default.
• W2012121165 cites W2022101332 @default.
• W2012121165 cites W2023023112 @default.
• W2012121165 cites W2025444507 @default.
• W2012121165 cites W2027239622 @default.
• W2012121165 cites W2027391527 @default.
• W2012121165 cites W2030280844 @default.
• W2012121165 cites W2032310584 @default.
• W2012121165 cites W2038651707 @default.
• W2012121165 cites W2040331761 @default.
• W2012121165 cites W2040809566 @default.
• W2012121165 cites W2042640655 @default.
• W2012121165 cites W2044591029 @default.
• W2012121165 cites W2046001409 @default.
• W2012121165 cites W2049475242 @default.
• W2012121165 cites W2050765243 @default.
• W2012121165 cites W2051434435 @default.
• W2012121165 cites W2053117030 @default.
• W2012121165 cites W2057477511 @default.
• W2012121165 cites W2058370262 @default.
• W2012121165 cites W2058408365 @default.
• W2012121165 cites W2059885388 @default.
• W2012121165 cites W2061179540 @default.
• W2012121165 cites W2061395895 @default.
• W2012121165 cites W2063007245 @default.
• W2012121165 cites W2063749412 @default.
• W2012121165 cites W2063827119 @default.
• W2012121165 cites W2070131827 @default.
• W2012121165 cites W2071955309 @default.
• W2012121165 cites W2079480651 @default.
• W2012121165 cites W2082585786 @default.
• W2012121165 cites W2083956694 @default.
• W2012121165 cites W2084062334 @default.
• W2012121165 cites W2090564140 @default.
• W2012121165 cites W2092157292 @default.
• W2012121165 cites W2092196700 @default.
• W2012121165 cites W2095085454 @default.
• W2012121165 cites W2100052098 @default.
• W2012121165 cites W2103496339 @default.
• W2012121165 cites W2130437470 @default.
• W2012121165 cites W2133959849 @default.
• W2012121165 cites W2140886907 @default.
• W2012121165 cites W2148424525 @default.
• W2012121165 cites W2155959514 @default.
• W2012121165 cites W2316524229 @default.
• W2012121165 cites W2318118870 @default.
• W2012121165 cites W2321022453 @default.
• W2012121165 cites W3005892601 @default.
• W2012121165 cites W3098341684 @default.
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• W2012121165 doi "https://doi.org/10.1021/jp401225b" @default.
• W2012121165 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23557541" @default.
• W2012121165 hasPublicationYear "2013" @default.
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