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

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Abstract

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.

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Authors and Affiliations

  1. Lawrence Livermore National Laboratory, Livermore, California, 94551, USA

    John E. Klepeis

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  1. John E. Klepeis
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Correspondence to John E. Klepeis.

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Papers in this section are based on submissions to the MRS Symposium Proceedings that were selected by Symposium Organizers as the outstanding paper. Upon selection, authors are invited to submit their research results to Journal of Materials Research. These papers are subject to the same peer review and editorial standards as all other JMR papers. This is another way by which the Materials Research Society recognizes high quality papers presented at its meetings.

This paper was selected as the Outstanding Meeting Paper for the 2005 MRS Fall Meeting Symposium JJ Proceedings, Vol. 893.

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Klepeis, J.E. Introduction to first-principles electronic structure methods: Application to actinide materials. Journal of Materials Research 21, 2979–2985 (2006). https://doi.org/10.1557/jmr.2006.0371

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  • DOI: https://doi.org/10.1557/jmr.2006.0371

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