The wdW-DF method and sparse-matter challenges

What is vdW-DF:

A new implementation of ab initio calculations, called vdW-DF, provides efficient density functional theory calculations for general materials. The method avoids double counting and provides simultaneous (and consistent) accounts of both dispersive or van der Waals interactions and of covalent, ionic, hydrogen and most metallic bonding. The method is the result of a transatlantic collaboration, Chalmers-Rutgers, and rests on a new parametrization of the density functional. The method is proven highly efficient for molecules as well as for extended systems and provides what appears to be a first transferable (and parameter-free) account of both hard materials and sparse matter, for example, soft and supramolecular systems.

mutual interactions in two atoms 
The vdW-DF development and implementation are highlighted in the succesful Chalmers Materials Initiative application and define some of the advanced computational challenges of the Chalmers eScience initiative (eScience).
International evaluations:

The 2005 international evaluation of the Swedish "Vetenskapsrådet" (VR) condensed-matter physics program was highly positive. The review board found Swedish contributions to the vdW-DF development "outstanding". Corresponding appraisals exist for the american activity led by our collaborator, Prof. David C. Langreth. A pdf copy (mirror) of the 2005 VR evaluation report is available here.
vdW-DF alumni from Chalmers
2007-2012 Kristian Berland, Ph.D.-student
2008-2012 André Kelkkanen, Ph.D.-student (at DTU)
2002-2006 Jesper Kleis, Ph.D.-student
2000-2006 Svetla D. Chakarova/Chakarova-Käck, Ph.D.-student
2001-2006 Eleni Ziambaras, Ph.D.-student
1996-2001 Henrik Rydberg, Ph.D.-student
1995-1999 Erika Hult, Ph.D.-student
1993-1996 Ylva Andersson, Ph.D.-student


Licentiate and Ph.D.-theses (Chalmers):


Page manager Published: Mon 28 Oct 2013.