TY - JOUR
KW - paper
AU - Lucia Reining
AU - G Onida
AU - RW Godby
AB - We present a method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green\textquoterights function around a set of reference energies. This improves the scaling of the computational time from the fourth to the third power of the number of atoms for both the inverse dielectric matrix and the self-energy, yielding improved efficiency for eight or more silicon atoms per unit cell.
BT - Phys. Rev. B
CY - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
DA - AUG 15
M1 - 8
N2 - We present a method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green\textquoterights function around a set of reference energies. This improves the scaling of the computational time from the fourth to the third power of the number of atoms for both the inverse dielectric matrix and the self-energy, yielding improved efficiency for eight or more silicon atoms per unit cell.
PB - AMERICAN PHYSICAL SOC
PP - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
PY - 1997
SP - R4301
EP - R4304
T2 - Phys. Rev. B
TI - Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells
VL - 56
ER -