... | ... | @@ -8,13 +8,14 @@ ACE-Molecule mainly targets efficient electronic structure calculation of large |
|
|
You can refer [parallelizaiton test issue page](https://gitlab.com/aceteam.kaist/ACE-Molecule/issues/47)
|
|
|
|
|
|
**SOMO of graphdiyne-Li system**
|
|
|
<img src="uploads/150d54d3c4a4179e01663d382e356e80/Li-graphdiyne4.JPG" width="400">
|
|
|
|
|
|
<img src="uploads/150d54d3c4a4179e01663d382e356e80/Li-graphdiyne4.JPG" width="250">
|
|
|
|
|
|
Long-range corrected hybrid functional calculation
|
|
|
|
|
|
**Metal nanoparticle polarizability calcualtion**
|
|
|
|
|
|
<img src="uploads/02cac96d8cce373991443bb78ed5cdb3/ADA.jpg" width="600">
|
|
|
<img src="uploads/02cac96d8cce373991443bb78ed5cdb3/ADA.jpg" width="400">
|
|
|
|
|
|
Silver nanocluster (Ag<sub>12431</sub>, ~10nm) polarizability calculation with ADA method.
|
|
|
|
... | ... | @@ -25,7 +26,6 @@ ACE-Molecule developers have developed and implemented efficient and reliable ca |
|
|
|
|
|
<img src="uploads/4e7232a210520d863580625f1c075c2c/toc-new.jpg" width="400">
|
|
|
|
|
|
|
|
|
* [TDDFT w/ hybrid functional](http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp00704c)
|
|
|
* [TDDFT w/ range-separated functional](https://www.sciencedirect.com/science/article/pii/S001046551830122X)
|
|
|
* [CIS w/ KLI functional](https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp00352k)
|
... | ... | |