Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (04): 1017-1033.doi: 10.3866/PKU.WHXB20100413

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems

JIANG Hong   

  1. Beijing National Laboratory for Molecular Sciences, National Laboratory of Rare Earth Material Chemistry and Application, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
  • Received:2009-11-30 Revised:2010-01-19 Published:2010-04-02
  • Contact: JIANG Hong E-mail:h.jiang@pku.edu.cn

Abstract:

The many-body perturbation theory based on the Green's function provides a rigorous conceptual framework to describe ground-state and excited-state properties of materials. The Green's function depends on the exchange-correlation self-energy, which is the solution of a set of complicated integro-differential equations, named Hedin's equations. The method, which approximates the self-energy by its first-order term in terms of the screened Coulomb interaction (W), is currently the most accurate first-principles approach to describe quasi-particle electronic band structure properties of extended systems. In this review, we first give an overview of the many-body perturbation theory for quasi-particle excitations based on the Green's function and screened Coulomb interaction. The latest methodological developments are reviewed with an attempt to put different newly proposed schemes in a unified framework. The current status of the method, in particular for d/f-electron systems, is illustrated by a few prototypical examples.

Key words: Many-body perturbation theory, GW approximation, Quasi-particle electronic band structure, d/f-electron systems, Strongly correlated electron system

MSC2000: 

  • O641