Concepedia

Density Functional Theory

Density Functional Theory is a quantum mechanical framework within computational chemistry and condensed matter physics that determines the electronic structure of many-body systems by using functionals of the electron density, distinguishing it from wavefunction-based methods through its reliance on density rather than explicit many-electron wavefunctions.

99K

Publications

8.2M

Citations

135.4K

Authors

9.3K

Institutions

Publications per year

2017–2026

21.3K

Variants

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Parents

Children

Publications

99K

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

1–5 of 99K

Authors

135.4K

  1. DG
    Donald G. Truhlar

    University of Minnesota, United States

    399 publications · 109.4K citations

    111

    h-index

  2. JP
    John P. Perdew

    Tulane University, United States

    242 publications · 382.5K citations

    99

    h-index

  3. GE
    Gustavo E. Scuseria

    Rice University, United States

    235 publications · 93.4K citations

    98

    h-index

  4. JK
    Jens K. Nørskov

    Technical University of Denmark, Denmark

    150 publications · 58.6K citations

    95

    h-index

  5. SG
    Stefan Grimme

    University of Bonn, Germany

    175 publications · 169.5K citations

    93

    h-index

1–5 of 135.4K

Institutions

9.3K

  1. Centre National de la Recherche Scientifique

    Paris, France

    179 h-index

    10.2K publications

    806.6K citations

  2. Lawrence Berkeley National Laboratory

    Berkeley, United States

    159 h-index

    2.8K publications

    323.1K citations

  3. University of California, Berkeley

    Berkeley, United States

    152 h-index

    2.8K publications

    475K citations

  4. University of Cambridge

    Cambridge, United Kingdom

    150 h-index

    2K publications

    423.8K citations

  5. Chinese Academy of Sciences

    Beijing, China

    143 h-index

    5.3K publications

    355.1K citations

  6. University of Minnesota

    Minneapolis, United States

    142 h-index

    2.1K publications

    428.9K citations

  7. Massachusetts Institute of Technology

    Cambridge, United States

    128 h-index

    1.5K publications

    317K citations

  8. Princeton University

    Princeton, United States

    128 h-index

    1.2K publications

    217K citations

1–8 of 9.3K

Venues

  1. The Journal of Chemical Physics

    10K publications · 1.3M citations

    338

    h-index

  2. Physical review. B, Condensed matter

    PRB · 3.1K publications · 737K citations

    256

    h-index

  3. Physical Review Letters

    PRL · 1.8K publications · 516.3K citations

    232

    h-index

  4. Physical Review B

    PRB · 3K publications · 257.5K citations

    216

    h-index

  5. Journal of the American Chemical Society

    JACS · 1.7K publications · 229.6K citations

    216

    h-index

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