6533b821fe1ef96bd127b649
RESEARCH PRODUCT
Fast evaluation of a linear number of local exchange matrices
Yihan ShaoWanzhen LiangAlexis T. BellMartin Head-gordonChristian Ochsenfeldsubject
Density matrixSeries (mathematics)Basis (linear algebra)ChemistryGaussianGeneral Physics and AstronomyDerivativesymbols.namesakeComputational chemistryLinear scalesymbolsExchange matrixStatistical physicsPhysical and Theoretical ChemistryScalingdescription
A fast method is described for evaluating multiple exchange matrices in a Gaussian atomic orbital basis. For insulators, it is asymptotically linear scaling, and is a generalization of the linear scaling exchange (LinK) method, which was formulated for a single exchange matrix [J. Chem. Phys. 109 (1998) 1663]. It is employed to evaluate exchange-type contractions of all derivative density matrices with two-electron integrals for a series of linear alkanes, linear polyacenes, and water clusters using STO-3G, 3-21G, and 6-31G* basis sets. Significant computational savings are obtained for molecules with as few as 10 non-hydrogen atoms.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-05-01 | Chemical Physics Letters |