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Charge-density correlations in pressurized liquid lithium calculated using ab initio molecular dynamics


Bryk, Taras; Klevets, Ivan; Ruocco, Giancarlo; Scopigno, Tullio; Seitsonen, Ari P (2014). Charge-density correlations in pressurized liquid lithium calculated using ab initio molecular dynamics. Physical Review B, 90(1):014202.

Abstract

Static and dynamic autocorrelations of charge density, composed of positive point ions and instantaneous distribution of electron density, are studied in liquid Li in a pressure range from ambient to 186 GPa using ab initio molecular dynamics simulations. It is shown analytically that the long-wavelength limit of the charge-charge static structure factor S-QQ(k) of liquid metals is proportional to k(4). Time-dependent charge-charge correlations in liquid Li at low pressures show identical relaxation as the density-density time correlation functions, in complete agreement with the linear response theory, whereas at extreme pressures we observed different relaxation of the charge and density autocorrelations. The static and dynamic properties of a part of electron density, that corresponds to the nonspherical distribution around ions, are discussed.

Abstract

Static and dynamic autocorrelations of charge density, composed of positive point ions and instantaneous distribution of electron density, are studied in liquid Li in a pressure range from ambient to 186 GPa using ab initio molecular dynamics simulations. It is shown analytically that the long-wavelength limit of the charge-charge static structure factor S-QQ(k) of liquid metals is proportional to k(4). Time-dependent charge-charge correlations in liquid Li at low pressures show identical relaxation as the density-density time correlation functions, in complete agreement with the linear response theory, whereas at extreme pressures we observed different relaxation of the charge and density autocorrelations. The static and dynamic properties of a part of electron density, that corresponds to the nonspherical distribution around ions, are discussed.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2014
Deposited On:07 Jan 2015 11:34
Last Modified:05 Apr 2016 18:23
Publisher:American Physical Society
ISSN:1098-0121
Publisher DOI:https://doi.org/10.1103/PhysRevB.90.014202

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