Multiscale Dynamic Material Modeling Department at Sandia National Laboratories
Albuquerque (NM), USA
Alchemical Paths and Derivatives from Density Functional Theory
Abstract: Alchemical paths and derivatives hold great promise for the development of gradient based optimization algorithms in chemical compound space. I will discuss the foundation and the limits of various approaches based on density functional theory for the construction and evaluation of such quantities [1,2]. Thereafter, I will present results from applications that deal with controlling electronic structure properties, or ab initio binding energies.
 "Molecular grand-canonical ensemble density functional theory and exploration of chemical space", OAvL and M. E. Tuckerman, J. Chem. Phys. 125 154104 (2006)
 "Accurate ab initio energy gradients in chemical compound space", OAvL, J. Chem. Phys. 131 164102 (2009)
The seminar takes place on Tuesday, August 24, 1:30 p.m. in the ICAMS conference room UHW 11/1107, Stiepeler Straße 129, 44801 Bochum.
For further information contact Prof. Ralf Drautz, firstname.lastname@example.org.