Search results for "CP2K"

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Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

2017

This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.

Absorption spectroscopyUranium dioxideAb initioEnergy Engineering and Power Technologychemistry.chemical_elementNanotechnology02 engineering and technologyMolecular dynamics01 natural sciencesMolecular physicschemistry.chemical_compoundUranium dioxide0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Safety Risk Reliability and QualitySpectroscopyAbsorption (electromagnetic radiation)Waste Management and Disposal010302 applied physicsPhysicsX-ray absorption spectroscopyExtended X-ray absorption fine structureX-ray absorption spectroscopyUranium021001 nanoscience & nanotechnologyEXAFSNuclear Energy and Engineeringchemistry0210 nano-technologyCP2K
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Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size

2020

The authors sincerely thank S. Ali, A. Kalinko, and F. Rocca for providing experimental EXAFS data, as well as M. Isupova, V. Kashcheyevs, and A. I. Popov for stimulating discussions. Financial support provided by project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged by D.B. A.K and J.P. would like to thank the support of the Latvian Council of Science project No. lzp-2018/2–0353.

Materials scienceGeneral Computer ScienceGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyCP2K010402 general chemistry01 natural sciencesMolecular physicsNegative thermal expansionchemistry.chemical_compoundLattice constantNegative thermal expansion:NATURAL SCIENCES:Physics [Research Subject Categories]General Materials ScienceScF3Condensed Matter - Materials ScienceExtended X-ray absorption fine structureAb initio molecular dynamicsMaterials Science (cond-mat.mtrl-sci)General ChemistryAtmospheric temperature range021001 nanoscience & nanotechnologyScandium fluoride0104 chemical sciencesEXAFSComputational MathematicsMolecular geometrychemistryMechanics of MaterialsSupercell (crystal)0210 nano-technologyCP2K
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