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

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The purpose of this paper is to provide an introduction for non-experts to first-principles electronic structure methods that are widely used in the field of condensed-matter physics, including applications to actinide materials. The methods I describe are based on density functional theory (DFT) within the local density approximation (LDA) and the generalized gradient approximation (GGA). In addition to explaining the meaning of this terminology I also describe the underlying theory itself in some detail in order to enable a better understanding of the relative strengths and weaknesses of the methods. I briefly mention some particular numerical implementations of DFT, including ... continued below

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Klepeis, J E December 13, 2005.

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Description

The purpose of this paper is to provide an introduction for non-experts to first-principles electronic structure methods that are widely used in the field of condensed-matter physics, including applications to actinide materials. The methods I describe are based on density functional theory (DFT) within the local density approximation (LDA) and the generalized gradient approximation (GGA). In addition to explaining the meaning of this terminology I also describe the underlying theory itself in some detail in order to enable a better understanding of the relative strengths and weaknesses of the methods. I briefly mention some particular numerical implementations of DFT, including the linear muffin-tin orbital (LMTO), linear augmented plane wave (LAPW), and pseudopotential methods, as well as general methodologies that go beyond DFT and specifically address some of the weaknesses of the theory. The last third of the paper is devoted to a few selected applications that illustrate the ideas discussed in the first two-thirds. In particular, I conclude by addressing the current controversy regarding magnetic DFT calculations for actinide materials. Throughout this paper particular emphasis is placed on providing the appropriate background to enable the non-expert to gain a better appreciation of the application of first-principles electronic structure methods to the study of actinide and other materials.

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PDF-file: 14 pages; size: 0.4 Mbytes

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  • Presented at: 2005 MRS Fall Meeting, Boston, MA, United States, Nov 28 - Dec 02, 2005

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  • Report No.: UCRL-PROC-217725
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 875941
  • Archival Resource Key: ark:/67531/metadc879675

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Office of Scientific & Technical Information Technical Reports

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  • December 13, 2005

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  • Sept. 21, 2016, 2:29 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, December 13, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc879675/: accessed September 25, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.