| Autor: |
Dou, Wenjie, Chen, Ming, Takeshita, Tyler Y., Baer, Roi, Neuhauser, Daniel, Rabani, Eran |
| Rok vydání: |
2020 |
| Předmět: |
|
| Druh dokumentu: |
Working Paper |
| Popis: |
We develop a range-separated stochastic resolution of identity approach for the $4$-index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic resolution of identity and the remaining terms are treated using a stochastic resolution of identity. The approach is implemented within a second-order Greens function formalism with an improved $O(N^3)$ scaling with the size of the basis set, $N$. Moreover, the range-separated approach greatly reduces the statistical error compared to the full stochastic version ({\it J. Chem. Phys.} {\bf 151}, 044144 (2019)), resulting in computational speedups of ground and excited state energies of nearly two orders of magnitude, as demonstrated for hydrogen dimer chains. |
| Databáze: |
arXiv |
| Externí odkaz: |
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