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 |
| Published: |
Swiss Chemical Society
2005-07-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/4022 |