TY - JOUR
T1 - Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory,
AU - Ihrig, A.C.
AU - Wieferink, J.
AU - Zhang, I.Y.
AU - Ropo, M.
AU - Ren, X.
AU - Rinke, P.
AU - Scheffler, M.
AU - Blum, V.
PY - 2015
Y1 - 2015
N2 - A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree–Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2–1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.
AB - A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree–Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2–1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.
KW - electronic structure
KW - exact exchange
KW - hybrid functionals
KW - linear scaling
KW - many-body perturbation theory
KW - resolution of identity
KW - electronic structure
KW - exact exchange
KW - hybrid functionals
KW - linear scaling
KW - many-body perturbation theory
KW - resolution of identity
KW - electronic structure
KW - exact exchange
KW - hybrid functionals
KW - linear scaling
KW - many-body perturbation theory
KW - resolution of identity
UR - http://stacks.iop.org/1367-2630/17/i
U2 - 10.1088/1367-2630/17/9/093020
DO - 10.1088/1367-2630/17/9/093020
M3 - Article
VL - 17
SP - 1
EP - 20
JO - New Journal of Physics
JF - New Journal of Physics
SN - 1367-2630
IS - 9
M1 - 093020
ER -