Concepedia

Ab Initio Calculations

Ab Initio Calculations is a computational methodology in theoretical physics and chemistry that determines the properties of atomic and molecular systems from first principles, relying solely on fundamental physical constants and quantum mechanics without empirical parameters.

35.5K

Publications

2.3M

Citations

62.7K

Authors

5.9K

Institutions

Publications per year

2017–2026

4.7K

Variants

First-principles Calculations

Parents

Publications

35.5K

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

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

, , +17

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

, , +16

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

, , +15

1–5 of 35.5K

Authors

62.7K

  1. KS
    Kwang S. Kim

    Pohang University of Science and Technology, South Korea

    86 publications · 6.7K citations

    52

    h-index

  2. LW
    Lai‐Sheng Wang

    Washington State University, United States

    87 publications · 9.4K citations

    51

    h-index

  3. PH
    Pavel Hobza

    Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, Czechia

    91 publications · 9.3K citations

    48

    h-index

  4. HF
    Henry F. Schaefer

    University of Georgia, United States

    106 publications · 9.7K citations

    48

    h-index

  5. JT
    Jonathan Tennyson

    University College London, United Kingdom

    84 publications · 5.3K citations

    47

    h-index

1–5 of 62.7K

Institutions

5.9K

  1. Centre National de la Recherche Scientifique

    Paris, France

    130 h-index

    5.8K publications

    321.8K citations

  2. Lawrence Berkeley National Laboratory

    Berkeley, United States

    101 h-index

    1.1K publications

    135.3K citations

  3. University of California, Berkeley

    Berkeley, United States

    100 h-index

    1K publications

    128.9K citations

  4. University of Cambridge

    Cambridge, United Kingdom

    90 h-index

    696 publications

    59.1K citations

  5. Commissariat à l'Énergie Atomique et aux Énergies Alternatives

    Paris, France

    88 h-index

    1.1K publications

    97.7K citations

  6. University College London

    London, United Kingdom

    79 h-index

    797 publications

    54.8K citations

  7. Argonne National Laboratory

    Lemont, United States

    77 h-index

    685 publications

    52.5K citations

  8. Pacific Northwest National Laboratory

    Richland, United States

    75 h-index

    692 publications

    55.8K citations

1–8 of 5.9K

Venues

  1. The Journal of Chemical Physics

    4.5K publications · 322.3K citations

    194

    h-index

  2. Physical Review Letters

    PRL · 810 publications · 109.1K citations

    167

    h-index

  3. Journal of the American Chemical Society

    JACS · 1.4K publications · 138.3K citations

    158

    h-index

  4. The Journal of Physical Chemistry A

    3K publications · 137.4K citations

    137

    h-index

  5. Physical review. B, Condensed matter

    PRB · 889 publications · 131.9K citations

    136

    h-index

1–5