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Keywords
(3)
Coulomb Potential
Density Functional
Long Range
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Direct calculation of the Coulomb matrix: Slatertype orbitals
Direct calculation of the Coulomb matrix: Slatertype orbitals,10.1007/s0021401007711,Theoretical Chemistry Accounts,Ignacio Ema,Rafael López,Guill
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Direct calculation of the Coulomb matrix: Slatertype orbitals
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Ignacio Ema
,
Rafael López
,
Guillermo Ramírez
,
Jaime Fernández Rico
It is proved that the evaluation of the
Coulomb potential
and the calculation of its matrix elements can be carried out in separate steps whose costs formally increase as the square of the number of basis functions. The resulting method for computing the Coulomb matrix is reported, and its main features are tested with a trial program for Slater functions. A comparison of the Coulomb matrices obtained with this method and those computed from the repulsion integrals shows that the current procedure is potentially exact, highly accurate in practice, and much less expensive. The effects of basis product cutoff and longrange separation have been analyzed finding that the method tends to linear scaling with the size of the system. Moreover, the storage requirements are very low since twoelectron integrals are completely absent, and it is well suited to be used in the
density functional
context.
Journal:
Theoretical Chemistry Accounts  THEOR CHEM ACC
, vol. 128, no. 1, pp. 115125, 2011
DOI:
10.1007/s0021401007711
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