UMBC High Performance Computing Facility

A Density-Functional Theory Calculation of Copper Lattice Electronic Structure

Kristi Harris, Philip Rous, Markos Georganopoulos, Michael Hayden, Department of Physics
We will use the HPC cluster to perform electronic-structure calculations within density-functional theory using pseudopotentials and a plane-wave basis set. These calculations will be performed using the open-source code PWscf (Plane-Wave Self-Consistent Field, website: http://www.pwscf.org/home.htm). Using PWscf, the ground-state energy of a configuration of copper atoms in a fixed-volume supercell is obtained after structural optimization, that is, energy minimization of the atomic positions through force elimination. A supercell, in this case, is a collection of atoms in a periodic bulk or surface (slab) crystalline structure, with or without defects such as vacancies (empty lattice sites) or adatoms (adsorbed atoms on the surface). From the calculated energies of different supercells, we will determine the relative binding energy for a copper atom as a function of its coordination number (number of nearest neighbors in its crystal lattice). These binding energies will be used as inputs to a (separate) kinetic Monte Carlo simulation of copper nanowires.