On the vrepresentability of ensemble densities of electron systems
Analogously to the case at zero temperature, where the density of the ground state of an interacting manyparticle system determines uniquely (within an arbitrary additive constant) the external potential acting on the system, the thermal average of the density over an ensemble defined by the Boltzmann distribution at the minimum of the thermodynamic potential, or the free energy, determines the external potential uniquely (and not just modulo a constant) acting on a system described by this thermodynamic potential or free energy. The study describes a formal procedure that generates the domain of a constrained search over general ensembles (at zero or elevated temperatures) that lead to a given density, including as a special case a density thermally averaged at a given temperature, and in the case of a vrepresentable density determines the external potential leading to the ensemble density. As an immediate consequence of the general formalism, the concept of vrepresentability is extended beyond the hitherto discussed case of ground state densities to encompass excited states as well. Specific application to thermally averaged densities solves the vrepresentability problem in connection with the Mermin functional in a manner analogous to that in which this problem was recently settled with respect tomore »
 Authors:

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 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences
 Publication Date:
 Report Number(s):
 LLNLJRNL731185
Journal ID: ISSN 00223697
 Grant/Contract Number:
 AC5207NA27344
 Type:
 Accepted Manuscript
 Journal Name:
 Journal of Physics and Chemistry of Solids
 Additional Journal Information:
 Journal Volume: 116; Journal ID: ISSN 00223697
 Publisher:
 Elsevier
 Research Org:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; density functional theory; vrepresentability; excited states in DFT; ensemble vrepresentability; constrained search; constrained search for ensembles
 OSTI Identifier:
 1438681
Gonis, A., and Dane, M.. On the vrepresentability of ensemble densities of electron systems. United States: N. p.,
Web. doi:10.1016/j.jpcs.2017.12.032.
Gonis, A., & Dane, M.. On the vrepresentability of ensemble densities of electron systems. United States. doi:10.1016/j.jpcs.2017.12.032.
Gonis, A., and Dane, M.. 2017.
"On the vrepresentability of ensemble densities of electron systems". United States.
doi:10.1016/j.jpcs.2017.12.032.
@article{osti_1438681,
title = {On the vrepresentability of ensemble densities of electron systems},
author = {Gonis, A. and Dane, M.},
abstractNote = {Analogously to the case at zero temperature, where the density of the ground state of an interacting manyparticle system determines uniquely (within an arbitrary additive constant) the external potential acting on the system, the thermal average of the density over an ensemble defined by the Boltzmann distribution at the minimum of the thermodynamic potential, or the free energy, determines the external potential uniquely (and not just modulo a constant) acting on a system described by this thermodynamic potential or free energy. The study describes a formal procedure that generates the domain of a constrained search over general ensembles (at zero or elevated temperatures) that lead to a given density, including as a special case a density thermally averaged at a given temperature, and in the case of a vrepresentable density determines the external potential leading to the ensemble density. As an immediate consequence of the general formalism, the concept of vrepresentability is extended beyond the hitherto discussed case of ground state densities to encompass excited states as well. Specific application to thermally averaged densities solves the vrepresentability problem in connection with the Mermin functional in a manner analogous to that in which this problem was recently settled with respect to the Hohenberg and Kohn functional. Finally, the main formalism is illustrated with numerical results for ensembles of onedimensional, noninteracting systems of particles under a harmonic potential.},
doi = {10.1016/j.jpcs.2017.12.032},
journal = {Journal of Physics and Chemistry of Solids},
number = ,
volume = 116,
place = {United States},
year = {2017},
month = {12}
}