ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Alchemical paths and derivatives from density functional theory

Date: 24.08.2010
Time: 1:30 p.m.
Place: UHW 11/1107

Otto von Lilienfeld-Toal, Surface and Interface Sciences Department, Sandia National Laboratories, Albuquerque, New Mexico, USA

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).

Supporting information:

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