Skip to content

PEXSI: electronic structure calculation based on Kohn-Sham density functional theory

Overview of package

Package: PEXSI
Description: electronic structure calculation based on Kohn-Sham density functional theory
For more information: https://pexsi.readthedocs.io/en/latest/introduction.html
Categories: NumericalMethods
License: Unknown ((c) Univ of Minnesota, 2001)

General Usage

The Pole EXpansion and Selected Inversion (PEXSI) method is a fast method for electronic structure calculation based on Kohn-Sham density functional theory. It efficiently evaluates certain selected elements of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian, which yields a density matrix. It can be used as an alternative to diagonalization methods for obtaining the density, energy and forces in electronic structure calculations.

In case you need to link against this library in your code, the following environmental variables have been defined:

  • $PEXSI_ROOT has been set to the root of the pexsi installation
  • $PEXSI_LIBDIR points to the directory containing the libraries
  • $PEXSI_INCDIR points to the directory containing the header files

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

  • -I$PEXSI_INCDIR

and the following flags to your link command (e.g. LDFLAGS in your Makefile):

  • -L$PEXSI_LIBDIR -Wl,-rpath,$PEXSI_LIBDIR

Available versions by cluster

This section lists the available versions of the package PEXSIon the UMD HPC clusters.

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
0.10.2 0.10.2 x86_64, zen, zen2 Yes
2.0.0 2.0.0 icelake, x86_64, zen2 Yes