Linear scaling computation of the Fock matrix VII. Periodic Density Functional Theory at the $Γ$-point

Details Linear scaling computation of the Fock matrix VII. Periodic Density Functional Theory at the $Γ$-point Linear scaling computation of the Fock matrix VII. Periodic Density Functional Theory at the $Γ$-point

2004-05-28

arxiv.org/abs/cond-mat/0405678v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.1853374

Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J. Chem. Phys. {\bf 106}, 5526 (1997)], together with multipole representation of the crystal field [J. Chem. Phys. {\bf 107}, 10131 (1997)]. A periodic version of the hierarchical cubature algorithm [J. Chem. Phys. {\bf 113}, 10037 (2000)], which builds a telescoping adaptive grid for numerical integration of the exchange-correlation matrix, is shown to be efficient when the problem is posed as integration over the unit cell. Commonalities between the Coulomb and exchange-correlation algorithms are discussed, with an emphasis on achieving linear scaling through the use of modern data structures. With these developments, convergence of the $\Gamma$-point supercell approximation to the ${\bf k}$-space integration limit is demonstrated for MgO and NaCl. Linear scaling construction of the Fockian and control of error is demonstrated for RBLYP/6-21G* diamond up to 512 atoms.

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