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

L Reining; G Onida; R W Godby

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

L Reining, G Onida, R W Godby

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

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'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 eight or more silicon atoms per unit cell.

Original language	English
Pages (from-to)	R4301-R4304
Number of pages	4
Journal	Physical Review B
Volume	56
Issue number	8
Publication status	Published - 15 Aug 1997

Keywords

DIELECTRIC RESPONSE
BAND-GAPS
SEMICONDUCTORS
INSULATORS
ELECTRON
SOLIDS

Cite this

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title = "Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells",

abstract = "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'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 eight or more silicon atoms per unit cell.",

keywords = "DIELECTRIC RESPONSE, BAND-GAPS, SEMICONDUCTORS, INSULATORS, ELECTRON, SOLIDS",

author = "L Reining and G Onida and Godby, {R W}",

year = "1997",

month = aug,

day = "15",

language = "English",

volume = "56",

pages = "R4301--R4304",

journal = "Physical Review B",

issn = "0163-1829",

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

AU - Reining, L

AU - Onida, G

AU - Godby, R W

PY - 1997/8/15

Y1 - 1997/8/15

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'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 eight or more silicon atoms per unit cell.

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'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 eight or more silicon atoms per unit cell.

KW - DIELECTRIC RESPONSE

KW - BAND-GAPS

KW - SEMICONDUCTORS

KW - INSULATORS

KW - ELECTRON

KW - SOLIDS

M3 - Article

SN - 0163-1829

VL - 56

SP - R4301-R4304

JO - Physical Review B

JF - Physical Review B

IS - 8

ER -