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 well-established 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.
- Short Name / Acronym:
- CDF THERORY SOFTWARE
- Project Type:
- Open Source, No Publicly Available Repository
- Site Accession Number:
- 6092; IPID 30693-E
- Software Type:
- Scientific
- License(s):
- Other
- Programming Language(s):
- FORTRAN
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOEPrimary Award/Contract Number:AC05-76RL01830
- DOE Contract Number:
- AC05-76RL01830
- Code ID:
- 57240
- OSTI ID:
- 1245600
- Country of Origin:
- United States
Similar Records
Los Alamos Transferable Tight-binding for Energetics (LATTE), Version 1.0
Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment