Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only.

Topic Title: ABINIT
Topic Summary: DFT using pseudopotentials and a planewave basis distributed under GNU General Public License
Created On: 2/7/2007 9:36 PM

 2/7/2007 9:36 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). Abinit runs on Linux, Irix, and Mac OS.

Citation: "Welcome to," Copyright © 2004-2007 The ABINIT Group.

Recommended reading:
"Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients", M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys., 64, pp 1045-1058 (1992).

"First-principles computation of material properties : the ABINIT software project," X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan, Computational Materials Science, 25, 478-492 (2002).

"A brief introduction to the ABINIT software package," X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan, Zeit. Kristallogr., 220, 558-562 (2005).

Launch Site

Detailed on-line tutorials for using abinit are available, four covering basic use with example files for the H2 molecule, crystalline Si, and crystalline Al, and several covering specific topics including spin, polarization, and response functions.

5500 Corporate Drive Suite 750, Pittsburgh, PA 15237 USA (directions)
Telephone 800-759-4867 (U.S. and Canada)
724-776-9000 (elsewhere)
Fax 724-776-3770 ·Email