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DFTB : recent developments and remaining challenges
| Content Provider | Semantic Scholar |
|---|---|
| Author | Cui, Qiang |
| Copyright Year | 2018 |
| Abstract | In this seminar I’ll provide an overview for the status and recent developments of the Density Functional Tight Binding (DFTB) model, especially those motivated by biophysical and solid/liquid interface applications. Following an introduction to DFTB, I’ll discuss the treatment of non-covalent interactions with DFTB3, a third-order variant of the DFTB model. In particular, I’ll present improvement of electronic polarization in DFTB3 and benchmark of the model using both gas phase and condensed phase examples. Next, I’ll present progress and challenges for the development of DFTB3 for (transition) metal ions, which play important roles in many metalloenzymes. I’ll discuss several applications to illustrate the value and remaining issues of DFTB based simulations. If time permits, I’ll also comment on the use of DFTB3(/MM) as the low-level method to drive sampling in multi-level QM/MM free energy calculations. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://chemistry.harvard.edu/files/chemistry/files/cui_theochem_2018_abstract.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
