Nuclear quantum dynamics in dense hydrogen

Kang, Dongdong; Sun, Hailing; Dai, Jiayu; Chen, Wenbo; Zhao, Zengxiu; Hou, Yuxin; Zeng, Jiaolong; Yuan, Jing

doi:10.1038/srep05484

Cited by 25 publications

(31 citation statements)

References 54 publications

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“…Lines denote calculated values [183,188]; scattered symbols are experimental results [144,179,[184][185][186]. (Reprinted with permission from [183]. )…”

Section: Proton Centralizationmentioning

confidence: 99%

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Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice

Huang

Zhang

et al. 2015

Coordination Chemistry Reviews

152

193

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Hydrogen-bond relaxation dynamics: Resolving mysteries of water iceCoordination Chemistry Reviews: CCR-D-14-00064R4 (42 words, 412 Refs, 65 figures, 10 tables, 45 equations)  An extended tetrahedron unifies the length scale, geometry, and density of water ice  O:H-O bond cooperative relaxation stems anomalies of water and ice  Water prefers 4-coordinated mono-phase with a supersolid skin unless at nanoscale  An elastic, hydrophobic and less dense skin slipperizes ice and toughens water skin  H-bond memory and skin supersolidity resolve Mpemba effecthot water freezes faster

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“…Lines denote calculated values [183,188]; scattered symbols are experimental results [144,179,[184][185][186]. (Reprinted with permission from [183]. )…”

Section: Proton Centralizationmentioning

confidence: 99%

“…Systematic studies [183,187] have also revealed that cooling enhances the effect of compression on the structure phase transition and dipole moment of ice. In the solid phase, both cooling and compression shorten the O:H bond and lengthen the H-O bond.…”

Section: Compression Has An Opposite Effect To Undercoordinationmentioning

confidence: 99%

Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice

Huang

Zhang

et al. 2015

Coordination Chemistry Reviews

152

193

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“…In some cases it has been actually demonstrated that the combined description of molecular interactions and ionic effects at the quantum level is necessary for reproducing correctly the experimental findings in ice. Examples include the anomalous volume expansion observed in ice isotopes (Pamuk et al, 2012) and the interpretation of measured x-ray absorption spectra (Kong, Wu, and Car, 2012;Kang et al, 2013).…”

Section: Molecular Crystalsmentioning

confidence: 99%

Simulation and understanding of atomic and molecular quantum crystals

2017

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Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases ( 4 He and Ne), molecular solids (H 2 and CH 4 ), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be only explained in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields like, for instance, planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects and the effects of reduced dimensionality, are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e. g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold. First, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.

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“…Two widely used methods based on imaginary-time path integrals are centroid molecular dynamics (CMD) [24][25][26][27][28] and ring-polymer molecular dynamics (RPMD). [29][30][31][32] Although both methods have known artifacts, such as the spurious-mode effect in RPMD [33][34][35] and the curvature problem 35,36 in CMD, they have proven effective for a vast range of chemical applications including the calculation of thermal rate constants, 30,[37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55] diffusion coefficients, 31,[56][57][58][59][60][61] and vibrational spectra. [33][34][35][36][62][63][64]…”

Section: Introductionmentioning

confidence: 99%

Non-equilibrium dynamics from RPMD and CMD

Welsch

Song

Shi

et al. 2016

The Journal of Chemical Physics

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We investigate the calculation of approximate non-equilibrium quantum time correlation functions (TCFs) using two popular path-integral-based molecular dynamics methods, ring-polymer molecular dynamics (RPMD) and centroid molecular dynamics (CMD). It is shown that for the cases of a sudden vertical excitation and an initial momentum impulse, both RPMD and CMD yield non-equilibrium TCFs for linear operators that are exact for high temperatures, in the t = 0 limit, and for harmonic potentials; the subset of these conditions that are preserved for non-equilibrium TCFs of non-linear operators is also discussed. Furthermore, it is shown that for these non-equilibrium initial conditions, both methods retain the connection to Matsubara dynamics that has previously been established for equilibrium initial conditions. Comparison of non-equilibrium TCFs from RPMD and CMD to Matsubara dynamics at short times reveals the orders in time to which the methods agree. Specifically, for the position-autocorrelation function associated with sudden vertical excitation, RPMD and CMD agree with Matsubara dynamics up to O(t4) and O(t1), respectively; for the position-autocorrelation function associated with an initial momentum impulse, RPMD and CMD agree with Matsubara dynamics up to O(t5) and O(t2), respectively. Numerical tests using model potentials for a wide range of non-equilibrium initial conditions show that RPMD and CMD yield non-equilibrium TCFs with an accuracy that is comparable to that for equilibrium TCFs. RPMD is also used to investigate excited-state proton transfer in a system-bath model, and it is compared to numerically exact calculations performed using a recently developed version of the Liouville space hierarchical equation of motion approach; again, similar accuracy is observed for non-equilibrium and equilibrium initial conditions.

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Nuclear quantum dynamics in dense hydrogen

Cited by 25 publications

References 54 publications

Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice

Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice

Simulation and understanding of atomic and molecular quantum crystals

Non-equilibrium dynamics from RPMD and CMD

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