Dr. O. Anatole von Lilienfeld-Toal
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.

[1] "Molecular grand-canonical ensemble density functional theory and exploration of chemical space", OAvL and M. E. Tuckerman, J. Chem. Phys. 125 154104 (2006)
[2] "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, ralf.drautz@rub.de.