Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the $Γ$-point

Details Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the $Γ$-point Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the $Γ$-point

2004-05-21

arxiv.org/abs/cond-mat/0405500v1

Physics

Condensed Matter

Materials Science

7 pages 3 figures

Scientific paper

10.1063/1.1869470

A translationally invariant formulation of the Hartree-Fock (HF) $\Gamma$-point approximation is presented. This formulation is achieved through introduction of the Minimum Image Convention (MIC) at the level of primitive two-electron integrals, and implemented in a periodic version of the ONX algorithm [J. Chem. Phys, {\bf 106} 9708 (1997)] for linear scaling computation of the exchange matrix. Convergence of the HF-MIC $\Gamma$-point model to the HF ${\bf k}$-space limit is demonstrated for fully periodic magnesium oxide, ice and diamond. Computation of the diamond lattice constant using the HF-MIC model together with the hybrid PBE0 density functional [Theochem, {\bf 493} 145 (1999)] yields $a_0=3.569$\AA with the 6-21G* basis set and a $3\times3\times3$ supercell. Linear scaling computation of the HF-MIC exchange matrix is demonstrated for diamond and ice in the condensed phase

Affiliated with

Also associated with

No associations

Rating

Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the $Γ$-point does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the $Γ$-point, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the $Γ$-point will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-679219