Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method
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 co...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2005-07-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/4022 |
| _version_ | 1811214242351677440 |
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| author | Marcella Iannuzzi Thomas Chassaing Thomas Wallman Jürg Hutter |
| author_facet | Marcella Iannuzzi Thomas Chassaing Thomas Wallman Jürg Hutter |
| author_sort | Marcella Iannuzzi |
| collection | DOAJ |
| description |
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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| first_indexed | 2024-04-12T06:00:03Z |
| format | Article |
| id | doaj.art-047ade2c0568486c98202e99e954cd37 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-12T06:00:03Z |
| publishDate | 2005-07-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-047ade2c0568486c98202e99e954cd372022-12-22T03:45:03ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242005-07-01597-810.2533/000942905777676164Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave MethodMarcella IannuzziThomas ChassaingThomas WallmanJürg Hutter 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. https://chimia.ch/chimia/article/view/4022Computational chemistryCondensed systemsDensity functional theoryPlane waves |
| spellingShingle | Marcella Iannuzzi Thomas Chassaing Thomas Wallman Jürg Hutter Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method CHIMIA Computational chemistry Condensed systems Density functional theory Plane waves |
| title | Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method |
| title_full | Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method |
| title_fullStr | Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method |
| title_full_unstemmed | Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method |
| title_short | Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method |
| title_sort | ground and excited state density functional calculations with the gaussian and augmented plane wave method |
| topic | Computational chemistry Condensed systems Density functional theory Plane waves |
| url | https://chimia.ch/chimia/article/view/4022 |
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