Explicit correlation factors
| Autor: | Cole M. Johnson, So Hirata, Seiichiro Ten-no |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Physics
010304 chemical physics General Physics and Astronomy Perturbation (astronomy) Scaled correlation Electron 01 natural sciences Correlation symbols.namesake Computational chemistry 0103 physical sciences Taylor series symbols Correlation integral Statistical physics Physical and Theoretical Chemistry 010306 general physics Basis set Second derivative |
| Zdroj: | Chemical Physics Letters. 683:247-252 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2017.02.072 |
| Popis: | We analyze the performance of 17 different correlation factors in explicitly correlated second-order many-body perturbation calculations for correlation energies. Highly performing correlation factors are found to have near-universal shape and size in the short range of electron-electron distance ( 0 r 12 1.5 a.u.). The long-range behavior ( r 12 > 1.5 a.u.) is insignificant insofar as the factor becomes near constant, leaving an orbital expansion to describe decoupled electrons. An analysis based on a low-rank Taylor expansion of the correlation factor seems limited, except that a negative second derivative with the value of around −1.3 a.u. correlates with high performance. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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