Orbital-Free Embedding Potential: Properties, Approximations, and the Use in Computer Simulations to Couple Quantum Chemical and Classical Levels of Description

Friday, August 3, 2007 - 2:30pm - 3:00pm
EE/CS 3-176
Tomasz Wesolowski (Université de Genève)
Practical applications of one-electron equations for embedded orbitals (Eqs. 20-21 in Ref. [1])
hinge on the availability of explicit density functionals to approximate adequately the exchange-correlation energy and the non-additive kinetic energy. The former quantity is defined as in the Kohn-Sham formulation
of density functional theory, whereas the latter one arises from the use of orbitals (/embedded orbitals/) for only
a selected component of the total electron density in the applied formal framework. The quality of the /shifts /of the electronic properties of a chemical species due to its condensed phase
environment calculated by means of Eqs. 20-21 of Ref. [1] is determined by the kinetic-energy-functional
dependent component of the total effective potential.
In this work, our recent works concerning the development and testing of system-independent
approximations this component of the embedding potential. and selected representative applications
to study details of the electronic structure of embedded systems in condensed phase [2,3] are reviewed.

[1] T.A. Wesolowski & A. Warshel, /J. Phys. Chem./ *97* (1993), 8050.

[2] M. Zbiri, C. Daul, and T.A. Wesolowski, /Journal of Chemical Theory and Computation / *2* (2006) 1106.

[3] J. Neugebauer, C.R. Jacob, T.A. Wesolowski, E.J. Baerends, /J. Phys. Chem. A./ *109* (2005) 7805.