Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials

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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, I describe the underlying theory sufficiently to enable an understanding of the relative strengths and weaknesses of the methods. I also explain the meaning of commonly used terminology, 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 ... continued below

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PDF-file: 18 pages; size: 0.7 Mbytes

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Klepeis, J E May 5, 2006.

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Description

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, I describe the underlying theory sufficiently to enable an understanding of the relative strengths and weaknesses of the methods. I also explain the meaning of commonly used terminology, 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. I also briefly discuss methodologies that extend the basic theory to address specific limitations. Finally, I describe a few illustrative applications, including quantum molecular dynamics (QMD) simulations and studies of surfaces, impurities, and defects. I conclude by addressing the current controversy regarding magnetic calculations for actinide materials.

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PDF-file: 18 pages; size: 0.7 Mbytes

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  • Journal Name: Journal of Materials Research, vol. 21, no. 12, December 1, 2006, pp. 2979-2985

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  • Report No.: UCRL-JRNL-221153
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 899388
  • Archival Resource Key: ark:/67531/metadc883457

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  • May 5, 2006

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  • Sept. 22, 2016, 2:13 a.m.

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  • Dec. 5, 2016, 9:28 p.m.

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Klepeis, J E. Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials, article, May 5, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc883457/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.