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Approaching periodic systems in ensemble density functional theory via finite one-dimensional models

Journal Article · · Electronic Structure
 [1];  [2];  [2]
  1. University of California, Merced, CA (United States); University of California, Merced
  2. University of California, Merced, CA (United States)
+ Show Author Affiliations

Ensemble density functional theory (EDFT) is a generalization of ground-state DFT, which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model systems, atoms, and molecules, but it is not yet clear how EDFT could be used to calculate band gaps for periodic systems. We extend the application of EDFT toward periodic systems by estimating the thermodynamic limit with increasingly large finite one-dimensional 'particle in a box' systems, which approach the uniform electron gas (UEG). Using ensemble-generalized Hartree and local spin density approximation exchange-correlation functionals, we find that corrections go to zero in the infinite limit, as expected for a metallic system. However, there is a correction to the effective mass, with results comparable to other calculations on 1D, 2D, and 3D UEGs, which indicates promise for non-trivial results from EDFT on periodic systems.

Research Organization:
University of California, Merced, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0003984
OSTI ID:
2404520
Journal Information:
Electronic Structure, Journal Name: Electronic Structure Journal Issue: 3 Vol. 6; ISSN 2516-1075
Publisher:
IOP ScienceCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
effective mass
ensemble density-functional theory
excitation energies
periodic systems
uniform electron gas