AbInit

From UFRC
Jump to navigation Jump to search

Description

AbInit website  

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 or wavelet 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, based on Density-Functional Perturbation Theory, and many more properties. Excited states can be computed within the Many-Body Perturbation Theory (the GW approximation and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory (for molecules). In addition to the main ABINIT code, different utility programs are provided.

Required Modules

Parallel (MPI)

  • intel/2013
  • openmpi
  • abinit

System Variables

  • HPC_ABINIT_DIR
  • HPC_ABINIT_BIN
  • HPC_ABINIT_LIB




Citation

If you publish research that uses AbInit you must cite it as follows:

See acknowledgements for suggested citations and examples.