vdW-DF activities

What is...        Evaluations        People & alumni        Presentations        Publications (1995-)   (2000-)   (2004-)   (2007-)   Theses

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.

Persons presently involved in vdW-DF at Chalmers:

Per Hyldgaard - Vivekanand Shukla (postdoc, 2019-), Carl Frostenson (student, 2019-)

Elsebeth Schröder

Bengt I. Lundqvist

vdW-DF alumni from Chalmers:

2018-2019 Erik Jervik Granhed, Ph.D.-student

2015-2019 Yang Jiao, postdoc

2014-2015 Elena Kuisma, postdoc

2014-2015 Mikael Kuisma, postdoc

2008-2012 Elisa Londero, Ph.D.-student

2007-2012 Kristian Berland, Ph.D.-student, postdoc 2012-2014

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


Invited talks 2005-2013.

Publications (Chalmers):

Licentiate and Ph.D.-theses (Chalmers): Selection of recent reports of our master's students and undergraduates: