Elimination of unoccupied state summations in it ab initio self-energy calculations for large supercells

TY - JOUR

T1 - Elimination of unoccupied state summations in it ab initio self-energy calculations for large supercells

AU - Godby, R.W.

AU - Reining, L.

AU - Onida, G.

N1 - © 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.

PY - 1997/8/15

Y1 - 1997/8/15

N2 - We present a new 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's 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 8 or more silicon atoms per unit cell.

AB - We present a new 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's 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 8 or more silicon atoms per unit cell.

U2 - 10.1103/PhysRevB.56.R4301

DO - 10.1103/PhysRevB.56.R4301

M3 - Article

SN - 2469-9950

VL - 56

SP - R4301-R4304

JO - Physical Review B

JF - Physical Review B

IS - 8

ER -