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Title: cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena

The approach is based on classical Density Functional Theory ((cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based on wellestablished theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scales accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.
Publication Date:
OSTI Identifier:
1245600
Report Number(s):
CDF THERORY SOFTWARE; 003883WKSTN00
IPID 30693-E
DOE Contract Number:
AC05-76RL01830
Software Revision:
00
Software Package Number:
003883
Software Package Contents:
OpenSource Software package available from Pacific Northwest National Laboratory at the following URL: https://store.pnnl.gov/
Software CPU:
WKSTN
Open Source:
Yes
Source Code Available:
Yes
Other Software Info:
Will be posted on PNNL website in near future.
Research Org:
Pacific Northwest National Laboratory
Sponsoring Org:
United States Department of Energy
Contributing Orgs:
Maria Sushko Da Meng Bin Zheng Nathan Baker
Country of Publication:
United States

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