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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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.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Dewey Decimal Classification:||540 Chemistry|
|Deposited On:||26 Mar 2009 10:01|
|Last Modified:||05 Jun 2014 13:51|
|Publisher:||Swiss Chemical Society|
|Additional Information:||Copyright ©Swiss Chemical Society: CHIMIA, volume 59, page 499-503, 2005|
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