Journal of Materials Research

Outstanding Meeting Paper

Introduction to first-principles electronic structure methods: Application to actinide materials

John E. Klepeisa1 c1

a1 Lawrence Livermore National Laboratory, Livermore, California 94551


This paper provides an introduction for non-experts to first-principles electronic structure methods that are widely used in condensed-matter physics. Particular emphasis is placed on giving the appropriate background information needed to better appreciate the use of these methods to study actinide and other materials. Specifically, the underlying theory is described in sufficient detail to enable an understanding of the relative strengths and weaknesses of the methods. In addition, the meaning of commonly used terminology is explained, including density functional theory (DFT), local density approximation (LDA), and generalized gradient approximation (GGA), as well as linear muffin-tin orbital (LMTO), linear augmented plane wave (LAPW), and pseudopotential methods. Methodologies that extend the basic theory to address specific limitations are also briefly discussed. Finally, a few illustrative applications are presented, including quantum molecular dynamics (QMD) simulations and studies of surfaces, impurities, and defects. The paper concludes by addressing the current controversy regarding magnetic calculations for actinide materials.

(Received April 22 2006)

(Accepted August 02 2006)

(Online publication March 03 2011)

Key Words:

  • Electronic structure;
  • Simulation


c1 Address all correspondence to this author. e-mail: This paper was selected as the Outstanding Meeting Paper for the 2005 MRS Fall Meeting Symposium JJ Proceedings, Vol. 893.