Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials
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.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 899388
- Report Number(s):
- UCRL-JRNL-221153; TRN: US0701955
- Journal Information:
- Journal of Materials Research, vol. 21, no. 12, December 1, 2006, pp. 2979-2985, Journal Name: Journal of Materials Research, vol. 21, no. 12, December 1, 2006, pp. 2979-2985
- Country of Publication:
- United States
- Language:
- English
Similar Records
First-principles formation energies of monovacancies in bcc transition metals
Spin-orbit splitting of GaAs and InSb bands near. Gamma