Gridxc

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{{#if: Jose M. Soler,

U. Autónoma Madrid, Spain |

Source authors:
Jose M. Soler, U. Autónoma Madrid, Spain

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License: BSD

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Download: Launchpad

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gridxc is a library that receives the electron density values on the points of an arbitrary regular grid, and gives back the values of the XC potential and energy density on the same points in addition to the total XC energy. It is ready to use by any code using regular grids (e.g. plane-wave codes).

It encodes several local and semilocal density functionals (LDA and GGAs), and several non-local ones as defined for Van der Waals, including the original one by Dion et al (Phys. Rev. Lett. 2004) and its later variants from the same and other groups. It also includes the Van der Waals functional of Van Voorhis. All of them encoded using the efficient factorisation presented in G. Román and J.M. Soler, Phys. Rev. Lett. 2010 (the extension to the Van Voorhis functional is briefly described in F. Corsetti et al, J. Chem. Phys. 2013).

The recent (underway; see ESL Activities) linking with libxc expands the LDA and GGA capabilities of gridxc to the large collection of local and semilocal functionals encoded in libxc.

Current developments

  • Link libxc under gridxc. The first one gives access to a large number of LDAs and GGAs in a point by point basis. The latter gives the xc energy and potential on a regular grid, being given the density on the same grid, including the various already coded non-local xc functional for Van der Waals. (Micael Oliveira).
  • With the above linking, Siesta will immediately benefit from all the LDAs and GGAs coded in libxc. Similarly, codes using regular grids can link to gridxc/libxc and get LDAs, GGAs and VDWs. (José M. Soler).