Solvation-Mediated Tuning of the Range-Separated Hybrid Functional: Self-Sufficiency through Screened Exchange
| Autor: | Eung-Gun Kim, Bora Joo, Herim Han |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Range (particle radiation) 010304 chemical physics Implicit solvation Solvation Dielectric 01 natural sciences Computer Science Applications Hybrid functional Fock space Chemical physics 0103 physical sciences Molecule Physical and Theoretical Chemistry Ionization energy 010306 general physics |
| Zdroj: | Journal of Chemical Theory and Computation. 14:2823-2828 |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.8b00049 |
| Popis: | We propose a simple procedure that restores the ionization potential theorem as the sole tuning criterion for both the long- and short-range Fock exchange of the range-separated hybrid functional. The procedure works by screening out an opposing effect of the short-range Fock fraction at long range, through the 1/ εr dielectric correction in combination with a popular continuum solvation model. Our method proves to be a consistent and accurate way of tuning for both the isolated and solvated molecules. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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