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Lecture Andreas W. Goetz


19 oktober 2007 FWN-Building 5118.-152, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Andreas W. Goetz
Affiliation: Theoretische Chemie, VU Amsterdam
Title: Analytical gradients in a subsystem formulation of density functional theory
Date: Fri Oct 19, 2007
Start: 14.00
Location: FWN-Building 5118.-152
Host: C. Kollmar
Telephone: +311 50 363 4373


The subsystem formulation of density functional theory within the framework of frozen-density embedding [1–4] combines the computational efficiency of the orbital-free Hohenberg–Kohn formalism with the numerical accuracy of the conventional Kohn–Sham method. To this end the whole system is partitioned into molecular subunits which are each treated by the orbital-based Kohn–Sham formalism, while the interactions between the subunits are taken into account via an embedding potential derived from orbital-free density functional theory. In particular for molecular systems with weak interactions this approach offers the possibility to reduce the computational complexity of density functional calculations while still retaining an accurate description of the local environment.

In this talk, I will present the derivation of analytical gradients for this subsystem density functional theory approach, its implementation into the program package ADF [5], and some pilot applications.

[1] P. Cortona, Phys Rev. B 44, 8454 (1991).

[2] T.A. Wesolowski and A. Warshel, J. Chem. Phys. 97, 8050 (1993).

[3] M. Iannuzi, B. Kirchner, and J. Hutter, Chem. Phys. Lett. 421, 16 (2006).

[4] M. Dulak, J.W. Kaminsky, and T.A. Wesolowski, J. Chem. Theory Comput. 3, 735 (2007).

[5] ADF2007.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam,

Laatst gewijzigd:22 oktober 2012 14:31