Dynamical Collectivity and Nuclear Quantum Effects on the Intermolecular Stretching Mode of Liquid Water

2021 ◽  
Author(s):  
Keiichiro Shiraga ◽  
Yasuhiro Fujii ◽  
Akitoshi Koreeda ◽  
Koichiro Tanaka ◽  
Takashi Arikawa ◽  
...  
Keyword(s):  
Liquid Water ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

scholarly journals Nuclear quantum effects on the vibrational dynamics of liquid water

2018 ◽  
Vol 148 (10) ◽  
pp. 102328 ◽  
Author(s):  
Deepak Ojha ◽  
Andrés Henao ◽  
Thomas D. Kühne
Keyword(s):  
Liquid Water ◽  
Quantum Effects ◽  
Vibrational Dynamics ◽  
Nuclear Quantum Effects

scholarly journals Low-order many-body interactions determine the local structure of liquid water

2019 ◽  
Vol 10 (35) ◽  
pp. 8211-8218 ◽  
Author(s):  
Marc Riera ◽  
Eleftherios Lambros ◽  
Thuong T. Nguyen ◽  
Andreas W. Götz ◽  
Francesco Paesani
Keyword(s):  
Liquid Water ◽  
Local Structure ◽  
Quantum Effects ◽  
Many Body ◽  
Three Body ◽  
Many Body Interactions ◽  
Nuclear Quantum Effects ◽  
Structure Of Liquid ◽  
Low Order

Two-body and three-body energies, modulated by higher-body terms and nuclear quantum effects, determine the structure of liquid water and require sub-chemical accuracy that is achieved by the MB-pol model but not by existing DFT functionals.

scholarly journals Nuclear quantum effects in liquid water from path-integral simulations using anab initioforce-matching approach

2014 ◽  
Vol 113 (8) ◽  
pp. 808-822 ◽  
Author(s):  
Thomas Spura ◽  
Christopher John ◽  
Scott Habershon ◽  
Thomas D. Kühne
Keyword(s):  
Path Integral ◽  
Liquid Water ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

scholarly journals Impact of nuclear quantum effects on the structural inhomogeneity of liquid water

2019 ◽  
Vol 116 (7) ◽  
pp. 2458-2463 ◽  
Author(s):  
Arian Berger ◽  
Gustavo Ciardi ◽  
David Sidler ◽  
Peter Hamm ◽  
Andrey Shalit
Keyword(s):  
Liquid Water ◽  
Room Temperature ◽  
Freezing Point ◽  
Low Frequency ◽  
Temperature Shift ◽  
Quantum Effects ◽  
Structural Inhomogeneity ◽  
Temperature Dependent ◽  
Hydrogen Bond Networks ◽  
Nuclear Quantum Effects

The 2D Raman–terahertz (THz) response of liquid water is studied in dependence of temperature and isotope substitution (H2O, D2O, and H218O). In either case, a very short-lived (i.e., between 75 and 95 fs) echo is observed that reports on the inhomogeneity of the low-frequency intermolecular modes and hence, on the heterogeneity of the hydrogen bond networks of water. The echo lifetime slows down by about 20% when cooling the liquid from room temperature to the freezing point. Furthermore, the echo lifetime of D2O is 6.5±1% slower than that of H2O, and both can be mapped on each other by introducing an effective temperature shift of ΔT=4.5±1 K. In contrast, the temperature-dependent echo lifetimes of H218O and H2O are the same within error. D2O and H218O have identical masses, yet H218O is much closer to H2O in terms of nuclear quantum effects. It is, therefore, concluded that the echo is a measure of the structural inhomogeneity of liquid water induced by nuclear quantum effects.

scholarly journals Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath

2021 ◽  
Vol 12 (34) ◽  
pp. 8285-8291 ◽  
Author(s):  
Nastasia Mauger ◽  
Thomas Plé ◽  
Louis Lagardère ◽  
Sara Bonella ◽  
Étienne Mangaud ◽  
...  
Keyword(s):  
Liquid Water ◽  
Computational Cost ◽  
Quantum Effects ◽  
Thermal Bath ◽  
Nuclear Quantum Effects
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