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

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, 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.

Authors:
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
899388
Report Number(s):
UCRL-JRNL-221153
TRN: US0701955
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Materials Research, vol. 21, no. 12, December 1, 2006, pp. 2979-2985
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACTINIDES; APPROXIMATIONS; DEFECTS; ELECTRONIC STRUCTURE; FUNCTIONALS; IMPURITIES; PHYSICS

Citation Formats

Klepeis, J E. Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials. United States: N. p., 2006. Web. doi:10.1557/jmr.2006.0371.
Klepeis, J E. Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials. United States. doi:10.1557/jmr.2006.0371.
Klepeis, J E. Fri . "Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials". United States. doi:10.1557/jmr.2006.0371. https://www.osti.gov/servlets/purl/899388.
@article{osti_899388,
title = {Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials},
author = {Klepeis, J E},
abstractNote = {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.},
doi = {10.1557/jmr.2006.0371},
journal = {Journal of Materials Research, vol. 21, no. 12, December 1, 2006, pp. 2979-2985},
number = ,
volume = ,
place = {United States},
year = {Fri May 05 00:00:00 EDT 2006},
month = {Fri May 05 00:00:00 EDT 2006}
}