Concepedia

First-principles Electronic Structure

First-Principles Electronic Structure is a computational methodology in condensed matter physics and materials science that determines the electronic band structure of a material from quantum mechanical principles without empirical parameters, relying solely on the atomic composition and fundamental physical constants.

1.7K

Publications

189.6K

Citations

5.2K

Authors

1.4K

Institutions

Publications per year

2017–2026

309

Variants

Ab Initio Electronic Structure

Parents

Publications

1.7K

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

, , +13

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations

, , +14

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

, , +17

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

, , +11

Software update: the ORCA program system, version 4.0

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2017 · 5.8K citations

, , +15

1–5 of 1.7K

Authors

5.2K

  1. SW
    Su‐Huai Wei

    National Laboratory of the Rockies, United States

    21 publications · 3.4K citations

    19

    h-index

  2. AO
    Atsushi Oshiyama

    University of Tsukuba, Japan

    15 publications · 1.3K citations

    15

    h-index

  3. AZ
    Alex Zunger

    National Laboratory of the Rockies, United States

    14 publications · 3.5K citations

    14

    h-index

  4. ML
    Marvin L. Cohen

    Lawrence Berkeley National Laboratory, United States

    13 publications · 654 citations

    13

    h-index

  5. KY
    Kesong Yang

    University of California San Diego, United States

    13 publications · 518 citations

    13

    h-index

1–5 of 5.2K

Institutions

1.4K

  1. Chinese Academy of Sciences

    Beijing, China

    30 h-index

    154 publications

    12.7K citations

  2. The University of Tokyo

    Tokyo, Japan

    28 h-index

    95 publications

    4.6K citations

  3. Centre National de la Recherche Scientifique

    Paris, France

    27 h-index

    134 publications

    11.7K citations

  4. National Laboratory of the Rockies

    Golden, United States

    24 h-index

    66 publications

    15.5K citations

  5. Japan Science and Technology Agency

    Tokyo, Japan

    21 h-index

    42 publications

    3.3K citations

  6. Uppsala University

    Uppsala, Sweden

    20 h-index

    109 publications

    5.6K citations

  7. Lawrence Berkeley National Laboratory

    Berkeley, United States

    20 h-index

    72 publications

    3.5K citations

  8. Los Alamos National Laboratory

    Los Alamos, United States

    19 h-index

    63 publications

    3.1K citations

1–8 of 1.4K

Venues

  1. Physical review. B, Condensed matter

    PRB · 138 publications · 53.8K citations

    60

    h-index

  2. Physical Review B

    PRB · 117 publications · 11.3K citations

    49

    h-index

  3. Physical Review Letters

    PRL · 60 publications · 10.6K citations

    43

    h-index

  4. Applied Physics Letters

    45 publications · 3K citations

    31

    h-index

  5. The Journal of Chemical Physics

    48 publications · 4K citations

    29

    h-index

1–5