Resolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matrices
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...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Chemical Theory and Computation (JCTC)|
|01_Limpanuparb_Resolutions_of_the_Coulomb_2013.pdf||356.21 kB||Adobe PDF||Request a copy|
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