... | ... | @@ -19,7 +19,9 @@ Silver nanocluster (Ag<sub>12431</sub>, ~9nm) polarizability calculation with AD |
|
|
|
|
|
<img src="uploads/150d54d3c4a4179e01663d382e356e80/Li-graphdiyne4.JPG" width="250">
|
|
|
|
|
|
Long-range corrected hybrid functional calculation
|
|
|
Long-range corrected hybrid functional calculation using the 2-Gau method.
|
|
|
* [LC-wPBE(2Gau) original paper. J.-W. Song and K. Hirao, J. Chem. Phys. 143, 144112 (2015)](https://aip.scitation.org/doi/abs/10.1063/1.4932687)
|
|
|
* [Li-adsorption on the graphdiyne flake](https://pubs.acs.org/doi/10.1021/acsami.8b03482)
|
|
|
|
|
|
## Excited state calculation
|
|
|
ACE-Molecule developers have developed and implemented efficient and reliable calculation methods for excited state calculations in the real-space numerical grid. (e.g. TDDFT, CIS, etc) Following list contains our previous works.
|
... | ... | |