TY - JOUR
T1 - Resolutions of the Coulomb operator
T2 - VII. Evaluation of long-range Coulomb and exchange matrices
AU - Limpanuparb, Taweetham
AU - Milthorpe, Josh
AU - Rendell, Alistair P.
AU - Gill, Peter M.W.
PY - 2013/2/12
Y1 - 2013/2/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84873635482&partnerID=8YFLogxK
U2 - 10.1021/ct301110y
DO - 10.1021/ct301110y
M3 - Article
AN - SCOPUS:84873635482
VL - 9
SP - 863
EP - 867
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 2
ER -