Reliable Density-Functional-Theory Calculations of Adsorption in Nanoscale Proes

摘要

A popular approach for the modeling of adsorption phenomena is density-functional thory (DFT). A new methodology described here is the first completely reliable technique for finding all solutions to the nonlinear equation systems arising inthe lattice-DFT modeling of adsorption in porous materials. The method is based on interval analysis, inparticular on an interval Newton/generalized bisection algorithm, which provides a mathematical and computational guarantee that all solutions are enclosed. The method is demonstrated using a model, formulated using DFT for a confined lattice, of adsorption in slit-like nanoscale pores. In addition to confirming solutions found previously, the method also found on several test problems a number of additional, previously unreported solutions.