Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

Cheng, Bingqing; Behler, Jörg; Ceriotti, Michele

doi:10.1021/acs.jpclett.6b00729

Cited by 70 publications

(73 citation statements)

References 61 publications

(108 reference statements)

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“…Our fit, which follows the NN water potential reported by Morawietz et al for the case of generalized gradient approximation energetics 30 , has already been shown to provide excellent agreement with both the underlying B3LYP+D3 data it has been fitted to and with experimental quantities, when computing quantum mechanical observables such as the nuclear kinetic energy and isotope fractionation ratios 44 . Here we will just present a few additional diagnostics to demonstrate that it is similarly accurate when it comes to structural and dynamical observables.…”

Section: Appendix C: Estimation Of Equilibrium Averagessupporting

confidence: 70%

High order path integrals made easy

Kapil

Behler

Ceriotti

2016

The Journal of Chemical Physics

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The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approaches have been suggested to reduce the required number of replicas. Among these, high-order factorizations of the Boltzmann operator are particularly attractive for high-precision and low-temperature scenarios. Unfortunately, to date several technical challenges have prevented a widespread use of these approaches to study nuclear quantum effects in condensed-phase systems. Here we introduce an inexpensive molecular dynamics scheme that overcomes these limitations, thus making it possible to exploit the improved convergence of high-order path integrals without having to sacrifice the stability, convenience and flexibility of conventional second-order techniques. The capabilities of the method are demonstrated by simulations of liquid water and ice, as described by a neural-network potential fitted to dispersion-corrected hybrid density functional theory calculations.

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Section: Appendix C: Estimation Of Equilibrium Averagessupporting

confidence: 70%

High order path integrals made easy

Kapil

Behler

Ceriotti

2016

The Journal of Chemical Physics

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“…[101,102] Al ist of HDNNPs which have become dominant in the field of NNPs is shown in Table 1. All these examples show that HDNNPs are suitable for systems as diverse as small molecules, [53] molecular clusters, [103] metal clusters, [104,105] bulk materials, [58] surfaces, [56] water, [55,106] aqueous electrolyte solutions, [107] and solid-liquid interfaces, [108] and they have contributed to new physical insights.…”

Section: Discussionmentioning

confidence: 99%

First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems

2017

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Modern simulation techniques have reached a level of maturity which allows a wide range of problems in chemistry and materials science to be addressed. Unfortunately, the application of first principles methods with predictive power is still limited to rather small systems, and despite the rapid evolution of computer hardware no fundamental change in this situation can be expected. Consequently, the development of more efficient but equally reliable atomistic potentials to reach an atomic level understanding of complex systems has received considerable attention in recent years. A promising new development has been the introduction of machine learning (ML) methods to describe the atomic interactions. Once trained with electronic structure data, ML potentials can accelerate computer simulations by several orders of magnitude, while preserving quantum mechanical accuracy. This Review considers the methodology of an important class of ML potentials that employs artificial neural networks.

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“…State-of-the-art computer simulations including NQEs, based on the path integral formalism [20], have found in DINS experiments a much-needed benchmark, such as in [21,9]. However, the time-consuming nature of first-principles simulations has pushed the community to look for new strategies [22].…”

Section: Neutron Spectroscopy and Modellingmentioning

confidence: 99%

The road to a station for epithermal and thermal neutron analysis

Romanelli

Krzystyniak

Festa

et al. 2018

J. Phys.: Conf. Ser.

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Abstract.Despite the large variety of research interests and themes motivating the current neutron research included in this collection, we have found common denominators characterising the manner in which the chosen research methodology tries to tackle the envisaged scientific questions. This article attempts to characterise those trends in current research with the aim of identifying the main mid-to-long term opportunities faced by electron-Volt neutron spectroscopy. The main realisation from this exercise is that the scientific community seems eager to combine neutron-based techniques over a broad energy range. To this end, the most natural choice seems to be to resort to neutron instruments where such capabilities are already present from the outset, with the most prominent example being the VESUVIO spectrometer at the ISIS pulsed neutron and muon source in the UK. However broad the operational basis of the existing neutron beamline infrastructure may be, progress, achievable only through further instrument upgrades, is the only way forward. The need to move forward is clearly seen within the community and is well documented by the research presented in this collection. This need for a substantial upgrade has crystallised in the form of a proposition to build a station rather than a conventional beamline, for Epithermal and Thermal Neutron Analysis station, hereafter ETNA.

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Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

Cited by 70 publications

References 61 publications

High order path integrals made easy

High order path integrals made easy

First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems

The road to a station for epithermal and thermal neutron analysis

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