Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2018-05-01
|
| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.8.021043 |