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Density functional theory calculations and ab initio molecular dynamics simulations for diffusion of Li + within liquid ethylene carbonate

✍ Scribed by Bhatt, Mahesh Datt; Cho, Maenghyo; Cho, Kyeongjae


Book ID
120159410
Publisher
Institute of Physics
Year
2012
Tongue
English
Weight
490 KB
Volume
20
Category
Article
ISSN
0965-0393

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## Abstract We present a density functional for first‐principles molecular dynamics simulations that includes the electrostatic effects of a continuous dielectric medium. It allows for numerical simulations of molecules in solution in a model polar solvent. We propose a smooth dielectric model func