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