Abstract
Use of the resolution of Ewald operator method for computing long-range Coulomb and exchange interactions is presented. We show that the accuracy of this method can be controlled by a single parameter in a manner similar to that used by conventional algorithms that compute two-electron integrals. Significant performance advantages over conventional algorithms are observed, particularly for high quality basis sets and globular systems. The approach is directly applicable to hybrid density functional theory.
| Original language | English |
|---|---|
| Pages (from-to) | 863-867 |
| Number of pages | 5 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 9 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 12 Feb 2013 |
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