GW self-energy calculations for surfaces and interfaces

P Garcia-Gonzalez; R W Godby

GW self-energy calculations for surfaces and interfaces

P Garcia-Gonzalez, R W Godby

Physics

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

Abstract

The many-body GW approximation has become the most popular method in ab initio calculations of excited-state properties in real materials. GW overcomes many of the limitations of traditional density functional theories to predict one-electron excitation spectra for a wide variety of materials. In this article we review some applications of GW to real surfaces, from calculations of surface band structures in semiconductors to estimations of the lifetimes of surface states in metals. (C) 2001 Elsevier Science B.V. All rights reserved.

Original language	English
Pages (from-to)	108-122
Number of pages	15
Journal	Computer Physics Communications
Volume	137
Issue number	1
Publication status	Published - 1 Jun 2001

Keywords

electronic structure
quasiparticle energies
surface states
self-energy calculations
GW approximation
DENSITY-FUNCTIONAL THEORY
EXCHANGE-CORRELATION POTENTIALS
AB-INITIO CALCULATION
SPACE-TIME METHOD
QUASI-PARTICLE CALCULATIONS
DANGLING-BOND BAND
METAL-SURFACE
ELECTRONIC-STRUCTURE
MOLECULAR-DYNAMICS
OPTICAL-PROPERTIES

Cite this

@article{a22655faaa4349058a0e5926dae41c7e,

title = "GW self-energy calculations for surfaces and interfaces",

abstract = "The many-body GW approximation has become the most popular method in ab initio calculations of excited-state properties in real materials. GW overcomes many of the limitations of traditional density functional theories to predict one-electron excitation spectra for a wide variety of materials. In this article we review some applications of GW to real surfaces, from calculations of surface band structures in semiconductors to estimations of the lifetimes of surface states in metals. (C) 2001 Elsevier Science B.V. All rights reserved.",

keywords = "electronic structure, quasiparticle energies, surface states, self-energy calculations, GW approximation, DENSITY-FUNCTIONAL THEORY, EXCHANGE-CORRELATION POTENTIALS, AB-INITIO CALCULATION, SPACE-TIME METHOD, QUASI-PARTICLE CALCULATIONS, DANGLING-BOND BAND, METAL-SURFACE, ELECTRONIC-STRUCTURE, MOLECULAR-DYNAMICS, OPTICAL-PROPERTIES",

author = "P Garcia-Gonzalez and Godby, {R W}",

year = "2001",

month = jun,

day = "1",

language = "English",

volume = "137",

pages = "108--122",

journal = "Computer Physics Communications",

issn = "0010-4655",

publisher = "Elsevier",

number = "1",

}

TY - JOUR

T1 - GW self-energy calculations for surfaces and interfaces

AU - Garcia-Gonzalez, P

AU - Godby, R W

PY - 2001/6/1

Y1 - 2001/6/1

N2 - The many-body GW approximation has become the most popular method in ab initio calculations of excited-state properties in real materials. GW overcomes many of the limitations of traditional density functional theories to predict one-electron excitation spectra for a wide variety of materials. In this article we review some applications of GW to real surfaces, from calculations of surface band structures in semiconductors to estimations of the lifetimes of surface states in metals. (C) 2001 Elsevier Science B.V. All rights reserved.

AB - The many-body GW approximation has become the most popular method in ab initio calculations of excited-state properties in real materials. GW overcomes many of the limitations of traditional density functional theories to predict one-electron excitation spectra for a wide variety of materials. In this article we review some applications of GW to real surfaces, from calculations of surface band structures in semiconductors to estimations of the lifetimes of surface states in metals. (C) 2001 Elsevier Science B.V. All rights reserved.

KW - electronic structure

KW - quasiparticle energies

KW - surface states

KW - self-energy calculations

KW - GW approximation

KW - DENSITY-FUNCTIONAL THEORY

KW - EXCHANGE-CORRELATION POTENTIALS

KW - AB-INITIO CALCULATION

KW - SPACE-TIME METHOD

KW - QUASI-PARTICLE CALCULATIONS

KW - DANGLING-BOND BAND

KW - METAL-SURFACE

KW - ELECTRONIC-STRUCTURE

KW - MOLECULAR-DYNAMICS

KW - OPTICAL-PROPERTIES

M3 - Article

SN - 0010-4655

VL - 137

SP - 108

EP - 122

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 1

ER -