Concepedia

Ensemble Density Functional Theory

Ensemble Density Functional Theory is a formal extension of density functional theory that generalizes the framework to ensemble states—weighted averages of quantum states with differing particle numbers or spin multiplicities—thereby enabling the rigorous treatment of fractional electron occupations and strongly correlated systems through a variational principle over ensembles rather than pure states.

126

Publications

8.5K

Citations

184

Authors

126

Institutions

Publications per year

2017–2026

46

Variants

Edft

Parents

Publications

126

Thermal Contraction and Disordering of the Al(110) Surface

Nicola Marzari, David Vanderbilt, Alessandro De Vita et al. · Physical Review Letters · 1999 · 1.2K citations · Full text

, , +17

Ensemble Density-Functional Theory for<i>Ab Initio</i>Molecular Dynamics of Metals and Finite-Temperature Insulators

Nicola Marzari, David Vanderbilt, M. C. Payne · Physical Review Letters · 1997 · 399 citations · Full text

, , +17

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

Ravishankar Sundararaman, William A. Goddard, T. A. Arias · The Journal of Chemical Physics · 2017 · 398 citations · Full text

, , +17

Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism

E. K. U. Gross, L. N. Oliveira, W. Kohn · Physical review. A, General physics · 1988 · 380 citations

, , +13

Consequences of extending 1-matrix energy functionals from pure–state representable to all ensemble representable 1 matrices

Steven M. Valone · The Journal of Chemical Physics · 1980 · 248 citations

, , +13

1–5 of 126

Authors

184

  1. MF
    Michael Filatov

    Kyungpook National University, South Korea

    15 publications · 591 citations

    13

    h-index

  2. TG
    Tim Gould

    Griffith University, Australia

    10 publications · 338 citations

    10

    h-index

  3. SP
    Stefano Pittalis

    Istituto Nanoscienze, Italy

    8 publications · 297 citations

    8

    h-index

  4. EF
    Emmanuel Fromager

    Centre National de la Recherche Scientifique, France

    7 publications · 338 citations

    7

    h-index

  5. NM
    Nicola Marzari

    École Polytechnique Fédérale de Lausanne, Switzerland

    6 publications · 1.8K citations

    6

    h-index

1–5 of 184

Institutions

126

  1. Centre National de la Recherche Scientifique

    Paris, France

    12 h-index

    26 publications

    949 citations

  2. Griffith University

    Brisbane, Australia

    11 h-index

    20 publications

    779 citations

  3. Université de Strasbourg

    Strasbourg, France

    11 h-index

    22 publications

    863 citations

  4. Institut de Chimie de Strasbourg

    Strasbourg, France

    10 h-index

    21 publications

    832 citations

  5. Istituto Nanoscienze

    Pisa, Italy

    8 h-index

    8 publications

    297 citations

  6. Ulsan National Institute of Science and Technology

    Ulsan, South Korea

    7 h-index

    16 publications

    465 citations

  7. University of Debrecen

    Debrecen, Hungary

    7 h-index

    8 publications

    287 citations

  8. Weizmann Institute of Science

    Rehovot, Israel

    6 h-index

    9 publications

    681 citations

1–8 of 126

Venues

  1. The Journal of Chemical Physics

    32 publications · 2.2K citations

    23

    h-index

  2. Physical Review Letters

    PRL · 16 publications · 2.8K citations

    16

    h-index

  3. Physical Review A

    PRA · 9 publications · 348 citations

    9

    h-index

  4. Journal of Chemical Theory and Computation

    JCTC · 7 publications · 214 citations

    7

    h-index

  5. International Journal of Quantum Chemistry

    6 publications · 222 citations

    6

    h-index

1–5