skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: What Density Functional Theory could do for Quantum Information.


Abstract not provided.

Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
Report Number(s):
DOE Contract Number:
Resource Type:
Resource Relation:
Conference: Proposed for presentation at the APS March Meeting held March 2-6, 2015 in San Antonio, TX.
Country of Publication:
United States

Citation Formats

Wills, Ann Elisabet. What Density Functional Theory could do for Quantum Information.. United States: N. p., 2015. Web.
Wills, Ann Elisabet. What Density Functional Theory could do for Quantum Information.. United States.
Wills, Ann Elisabet. 2015. "What Density Functional Theory could do for Quantum Information.". United States. doi:.
title = {What Density Functional Theory could do for Quantum Information.},
author = {Wills, Ann Elisabet},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2015,
month = 3

Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share:
  • Abstract not provided.
  • {sm_bullet}HF/DFT are one-particle approximation to the Schrodinger equation {sm_bullet} The one-particle, mean field approaches are what lead to the nonlinear eigenvalue problem {sm_bullet} DFT includes a parameterized XC functional that reproduces many-electron effects -Very accurate ground state structures and energies - Problematic for excited states, band gaps
  • A new correlation-energy functional in Density Functional Theory (DFT) is proposed that obeys many coordinate scaling requirements as well as two new conditions for 2-electron systems. The object in constructing an effective functional for correlation-energy in this research is to develop as nearly as possible a functional that obeys a maximum number of theoretical constraints while also being computationally manageable. The original Wilson-Levy (WL) functional for correlation-energy used the Wigner form because it automatically obeyed the homogenous scaling requirements as well as being a flexible and computationally simple formula. The new functional has the same form and obeys many moremore » scaling requirements (8 out of 9). In addition, parameterization of the functional is achieved through obedience to two conditions for 2-electron systems; (1) in the limit as {lambda} -->{infinity}, E{sub c}[n{lambda}] = -.04663 and (2) for the functional derivative of the functional in the same limit, denoted {delta}E{sub c}{sup enfinity}[n{lambda}]/{delta}n, {integral}({delta}E{sub c}{sup {infinity}}[n{lambda}]/{delta}n)n(r)dr = 0.128680. This latter condition has not been obeyed by any DFT functional for correlation-energy thus far.« less
  • We present an exchange-correlation functional that enables an accurate treatment of systems with electronic surfaces. The functional is developed within the subsystem functional paradigm [1], combining the local density approximation for interior regions with a new functional designed for surface regions. It is validated for a variety of materials by calculations of: (i) properties where surface effects exist, and (ii) established bulk properties. Good and coherent results are obtained, indicating that this functional may serve well as universal first choice for solid state systems. The good performance of this first subsystem functional also suggests that yet improved functionals can bemore » constructed by this approach.« less