First-principles computation of material properties: the ABINIT software project

By Xavier Gonze, J. Beuken, R. Caracas, F. Detraux, M. Fuchs, Gian-Marco Rignanese, L. Sindic, Matthieu J. Verstraete, G. Zérah, François Jollet and 6 more. 2002

2,459 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/77d202f90a7af3b0a42c548f614eb03819cce5b3

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Boris N. Khoromskij
2. Venera Khoromskaia
3. Reinhold Schneider
4. James R. Chelikowsky
5. Kristian Sommer Thygesen
6. Suzanne Shontz
7. Alberto Otero-de-la-Roza
8. Víctor Luaña

In Materials Chemistry

1. Jens K. Nørskov
2. Kristian Sommer Thygesen
3. Bjørk Hammer
4. T. Olsen
5. W. Wełnic
6. H. Hansen
7. H. Häkkinen
8. J. Schiøtz

In Physical and Theoretical Chemistry

1. Reinhold Schneider
2. Jens K. Nørskov
3. Kristian Sommer Thygesen
4. Venera Khoromskaia
5. Erin R. Johnson
6. H. Häkkinen
7. Boris N. Khoromskij
8. E. Schauble

Citations in the corpus

• Applying Stable Isotope Fractionation Theory to New Systems (2004, positive): “Programs such as ABINIT (Gonze et al. 2002), pwSCF (Baroni et al. 2001)—both freely available—and the commercial package CASTEP (Accelrys, Inc.) can be used to calculate vibrational properties of crystals.”
• Spinel–olivine magnesium isotope thermometry in the mantle and implications for the Mg isotopic composition of Earth (2009, neutral): “org) (Gonze et al., 2002).”
• QTT Representation of the Hartree and Exchange Operators in Electronic Structure Calculations (2011, background): “Mostly, they are based on the analytical precalculation of the two-electron integrals in the precisely selected Gaussian bases [45] [11], hence requiring a large number of precomputed parameters, which are incorporated as the data sets for certain types of molecules.”
• Density-Functional Perturbation Theory for Quasi-Harmonic Calculations (2011, neutral): “As for the linearresponse approach, two widely known general-purpose packages exist, Quantum ESPRESSO (Giannozzi et al. 2009) and ABINIT (Gonze et al. 2002).”
• Numerical solution of the Hartree-Fock equation by multilevel tensor-structured methods (2011, methodology): “Traditionally the Hartree and exchange potentials are computed by the analytical evaluation of two-electron integrals, using the separable Gaussian basis functions, or Gaussian type orbitals (GTOs), to represent the eigenfunctions, ϕi(x) = R0∑ k=1 ci,kgk(x), x = (x1, x2, x3) ∈ R3.”