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: | , , , |
|---|---|
| Format: | Article |
| Language: | deu |
| Published: |
Swiss Chemical Society
2005-07-01
|
| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/4022 |
| Summary: | 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.
|
|---|---|
| ISSN: | 0009-4293 2673-2424 |