Carlos Garcia-Cervera, University of California, Santa Barbara
"An Efficient Real-Space Method for Orbital-Free Density Functional Theory"
I will describe an efficient implementation of the Truncated-Newton method for energy minimization in the context of orbital-free density functional theory. I will illustrate the efficiency and accuracy of the method with numerical simulations in an Aluminium FCC lattice.
THURSDAY, March 1, 2007