TY - JOUR
T1 - Resolutions of the Coulomb operator
T2 - II. The Laguerre generator
AU - Gill, Peter M.W.
AU - Gilbert, Andrew T.B.
PY - 2009/2/17
Y1 - 2009/2/17
N2 - We discuss a resolution of the Coulomb operator, r12- 1 = | φ{symbol}i 〉 〈 φ{symbol}i |, into a one-particle basis. We show that the Laguerre polynomials generate a resolution with attractive computational properties and we apply it to the calculation of Coulomb and exchange energies in hydrogenic ions, the H2 molecule, and the Be atom. Rapid convergence is observed in all cases and a theoretical reason for this is discussed.
AB - We discuss a resolution of the Coulomb operator, r12- 1 = | φ{symbol}i 〉 〈 φ{symbol}i |, into a one-particle basis. We show that the Laguerre polynomials generate a resolution with attractive computational properties and we apply it to the calculation of Coulomb and exchange energies in hydrogenic ions, the H2 molecule, and the Be atom. Rapid convergence is observed in all cases and a theoretical reason for this is discussed.
KW - Auxiliary basis sets
KW - Cholesky decomposition
KW - Coulomb operator
KW - Density fitting
KW - Kronecker product approximation
KW - Resolution of the identity
UR - http://www.scopus.com/inward/record.url?scp=59349095918&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2008.10.047
DO - 10.1016/j.chemphys.2008.10.047
M3 - Article
SN - 0301-0104
VL - 356
SP - 86
EP - 90
JO - Chemical Physics
JF - Chemical Physics
IS - 1-3
ER -