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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3170

Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA International Journal for Chemistry, 59(7):499-503.

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Abstract

The calculation of the electronic structure of large systems by methods based on density functional theory has recently gained a central role in molecular simulations. However, the extensive study of quantities like excited states and related properties is still out of reach due to high computational costs. We present a new implementation of a hybrid method, the Gaussian and Augmented-Plane-Wave (GAPW) method, where the electronic density is partitioned in hard and soft contributions. The former are local terms naturally expanded in a Gaussian basis, whereas the soft contributions are expanded in plane-waves by using a low energy cutoff, without loss in accuracy, even for all-electron calculations. For the calculation of excitation energies a recently developed, time-dependent density functional response theory (TD-DFRT) technique is joined with the GAPW procedure. We demonstrate the accuracy of the method by comparison with standard quantum chemistry calculations for a set of small molecules. To highlight the performance and efficiency of GAPW we show calculations on systems with several thousands of basis functions.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Institute of Physical Chemistry
DDC:540 Chemistry
Language:English
Date:2005
Deposited On:26 Mar 2009 11:01
Last Modified:27 Nov 2013 21:04
Publisher:Swiss Chemical Society
ISSN:0009-4293
Additional Information:Copyright ©Swiss Chemical Society: CHIMIA, volume 59, page 499-503, 2005
Publisher DOI:10.2533/000942905777676164
Citations:Web of Science®. Times Cited: 12
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