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Title: Relativistic density functional theory in the full potential linear muffin tin orbital method

Abstract

In this write-up, we have outlined the general methodology for treating relativity in the FP-LMTO method. The Schrodinger equation is insufficient for describing the physics of heavy elements because it leaves out any relativistic effects. Therefore DFT based on the Schrodinger equation is not sufficient for studying heavy materials. It is, however, possible to incorporate all of the effects of relativity in DFT if starting with a reformulation of the Hohenberg-Kohn theorem that proceeds from the Dirac equation, rather than the Schrodinger equation. The corresponding theorem in relativistic density functional theory (RDFT) shows that the ground-state density of the system is a functional of not only the charge density as in Schrodinger-based DFT, but also of the current density. This leads to a more elaborate procedure in practice when solving the Dirac-Kohn-Sham equations, the relativistic analogs of the Kohn-Sham equations.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Abo Akademi Univ., Turku (Finland). Dept. of Natural Sciences and Technology
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1595363
Report Number(s):
LA-UR-19-32606
TRN: US2102593
DOE Contract Number:  
89233218CNA000001
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Dirac equation; density functional theory; relativistic density functional theory

Citation Formats

Rehn, Daniel Adam, Bjorkman, Torbjorn, Mattsson, Ann Elisabet, and Wills, John Michael. Relativistic density functional theory in the full potential linear muffin tin orbital method. United States: N. p., 2020. Web. doi:10.2172/1595363.
Rehn, Daniel Adam, Bjorkman, Torbjorn, Mattsson, Ann Elisabet, & Wills, John Michael. Relativistic density functional theory in the full potential linear muffin tin orbital method. United States. https://doi.org/10.2172/1595363
Rehn, Daniel Adam, Bjorkman, Torbjorn, Mattsson, Ann Elisabet, and Wills, John Michael. 2020. "Relativistic density functional theory in the full potential linear muffin tin orbital method". United States. https://doi.org/10.2172/1595363. https://www.osti.gov/servlets/purl/1595363.
@article{osti_1595363,
title = {Relativistic density functional theory in the full potential linear muffin tin orbital method},
author = {Rehn, Daniel Adam and Bjorkman, Torbjorn and Mattsson, Ann Elisabet and Wills, John Michael},
abstractNote = {In this write-up, we have outlined the general methodology for treating relativity in the FP-LMTO method. The Schrodinger equation is insufficient for describing the physics of heavy elements because it leaves out any relativistic effects. Therefore DFT based on the Schrodinger equation is not sufficient for studying heavy materials. It is, however, possible to incorporate all of the effects of relativity in DFT if starting with a reformulation of the Hohenberg-Kohn theorem that proceeds from the Dirac equation, rather than the Schrodinger equation. The corresponding theorem in relativistic density functional theory (RDFT) shows that the ground-state density of the system is a functional of not only the charge density as in Schrodinger-based DFT, but also of the current density. This leads to a more elaborate procedure in practice when solving the Dirac-Kohn-Sham equations, the relativistic analogs of the Kohn-Sham equations.},
doi = {10.2172/1595363},
url = {https://www.osti.gov/biblio/1595363}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {1}
}