|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Multiscale Quantum/Atomistic Coupling Using Constrained Density Functional Theory
||Xu Zhang, W. A. Curtin, Gang Lu
|On-Site Speaker (Planned)
We have developed a multiscale QM/MM method based on constrained DFT in which the interaction between QM and MM domains is captured via a constraint potential arising from an imposed constraint on the charge density in a boundary region between the two domains. The implementation of the method, including the construction of the constraint charge density and the calculation of the constraint potential, is presented. The method is applied to problems in four different metals (Al, Fe, Pd and Pt) and is validated against periodic DFT calculations. The method reproduces the QM charge density and magnetic moments of bulk materials, produces a reasonable edge dislocation core structure for Fe, and also gives accurate vacancy formation energy for Al and chemisorption energy on a flat Pd surface. Finally, the method is used to study oxygen reduction reaction on Pt based core/shell nanoparticles with the size ranging from 3 to 8 nm.
||Planned: A print-only volume