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.
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.
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
- B.I. Lundqvist, Y. Andersson, H. Shao, S. Chan, D.C. Langreth,
Density functional theory including Van Der Waals forces,
International Journal of Quantum Chemistry 56, 247-255 (1995).
- Y. Andersson, E. Hult, D.C. Langreth, and B.I. Lundqvist,
van der Waals Density Functional for Atoms and Surfaces,
in Proceedings of the 18th Taniguchi Symposium, January 1996, edited by A. Okiji, H. Kasai, and K. Makoshi (Springer, Berlin, 1996).
- Y. Andersson, D.C. Langreth, and B.I. Lundqvist,
van der Waals Interactions in Density-Functional Theory,
Phys. Rev. Lett. 76, 102 (1996).
- E. Hult, Y. Andersson, B.I. Lundqvist, and D.C. Langreth,
Density Functional for van der Waals Forces at Surfaces,
Phys. Rev. Lett. 77, 2029-2032 (1996).
- Y. Andersson, E. Hult, H. Rydberg, P. Apell, B.I. Lundqvist, and D.C. Langreth,
Van der Waals interactions in density functional theory,
in Electronic Density Functional Theory: Recent Progress and New Directions, edited by J. F. Dobson, G. Vignale, and M.P. Das (Plenum, 1997).
- E. Hult and A. Kiejna,
Trends in atom/molecule-surface van der Waals interactions,
Surface Science 383, 88-94 (1997).
- K. Stokbro, E. Nielsen, E. Hult, Y. Andersson, and B.I. Lundqvist ,
Nature of bonding forces between two hydrogen-passivated silicon wafers,
Phys. Rev. B 58, 16118 (1998).
- Y. Andersson, E. Hult, P. Apell, D.C. Langreth, and B.I. Lundqvist,
Density-Functional Account of van der Waals Forces between Parallel Surfaces,
Solid State Comm. 106, 235 (1998).
- B.I. Lundqvist, E. Hult, H. Rydberg, A. Bogicevic, J. Strömquist, and D.C. Langreth,
Density Functionals and van der Waals Interactions at Surfaces,
Progress in Surface Science 59, 149 (1998).
- Y. Andersson, E. Hult, H. Rydberg, et al,
Van der Waals interactions in density functional theory,
Book Editor(s): J.F. Dobson, G. Vignale, and M.P. Das,
Conference: International Workshop on Electronic Density Functional Theory - Recent Progress and New Directions Location: NATHAN, AUSTRALIA Date: JUL 14-19, 1996,
ELECTRONIC DENSITY FUNCTIONAL THEORY: RECENT PROGRESS AND NEW DIRECTIONS, pp. 243-260 (1998).
- E. Hult, H. Rydberg, B.I. Lundqvist, and D.C. Langreth,
Unified treatment of asymptotic van der Waals forces,
Phys. Rev. B 59, 4708 (1999).
- Y. Andersson and H. Rydberg,
Dispersion Coefficients for van der Waals Complexes, Including C60-C60
Physica Scripta 60, 211-216 (1999).
- H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M. Dion,
Tractable nonlocal correlation density functionals for flat surfaces and slabs,
Phys. Rev. B 62, 6997 (2000).
- E. Hult, P. Hyldgaard, J. Rossmeisl, and B.I. Lundqvist,
Density-functional calculation of van der Waals forces for free-electron-like surfaces ,
Phys. Rev. B 64, 195414 (2001).
- B.I. Lundqvist, A. Bogicevic, K. Carling, S.V. Dudiy, S. Gao, J. Hartford, P. Hyldgaard, N. Jacobson, D.C. Langreth, N. Lorente, S. Ovesson, B. Razaznejad, C. Ruberto, H. Rydberg, E. Schröder, S.I. Simak, G. Wahnström, and Y. Yourdshahyan,
Density-functional bridge between surfaces and interfaces (preprint version here),
Surface Science 493 (2001) 253-270.
- E. Schröder and P. Hyldgaard
The van der Waals Interactions of Concentric Nanotubes,
Surface Science 532 (2003) 880-885.
- H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S.I. Simak, D.C. Langreth, and B.I. Lundqvist
Van der Waals Density Functional for Layered Structures,
Physical Review Letters 91 (2003) 126402.
Copyright (2003) by the American Physical Society.
- E. Schröder and P. Hyldgaard
Van der Waals Interactions of Parallel and Concentric Nanotubes,
Materials Science and Engineering C 23 (2003) 721.
Also cond-mat/0307017.
- H. Rydberg, N. Jacobson, P. Hyldgaard, S.I. Simak, B.I. Lundqvist, and D.C. Langreth,
Hard numbers on soft matter
Surface Science 532-535, 606 (2003).
- M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, and B.I. Lundqvist
Van der Waals Density Functional for General Geometries,
Physical Review Letters 92 (2004) 246401.
Copyright (2004) by the American Physical Society.
Erratum
- D.C. Langreth, M. Dion, H. Rydberg, E. Schröder, P. Hyldgaard, and B.I. Lundqvist
Van der Waals Density Functional Theory with Applications,(preprint version here)
International Journal of Quantum Chemistry 101 (2005) 599.
- J. Kleis, P. Hyldgaard, and E. Schröder
Van der Waals interaction of parallel polymers and nanotubes
Computational Materials Science 33 (2005) 192.
Also cond-mat/0407107.
- S.D. Chakarova and E. Schröder
van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers
Materials Science and Engineering C 25 (2005) 787.
Also available as cond-mat/0406549.
- S.D. Chakarova and E. Schröder
van der Waals interactions of polycyclic aromatic hydrocarbon dimers,
Journal of Chemical Physics 122 (2005) 054102.
Copyright (2005) American Institute of Physics. This article may be downloaded for personal use only.
Any other use requires prior permission of the author and the American Institute of Physics.
The above article may be found at http://link.aip.org/link/?jcp/122/054102
- J. Kleis and E. Schröder
Van der Waals interaction of simple, parallel polymers,
Journal of Chemical Physics 122 (2005) 164902.
Copyright (2005) American Institute of Physics. This article may be downloaded for personal use only.
Any other use requires prior permission of the author and the American Institute of Physics.
The above article may be found at http://link.aip.org/link/?jcp/122/164902
- S.D. Chakarova-Käck, E. Schröder, B.I. Lundqvist, and D.C. Langreth
Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite,
Physical Review Letters 96 (2006) 146107.
Copyright (2006) by the American Physical Society.
- S.D. Chakarova-Käck, Ø. Borck, E. Schröder, and B.I. Lundqvist
Adsorption of phenol on graphite(0001) and α-Al2O3(0001): Nature of van der Waals bonds from first-principles calculations
Physical Review B 74 (2006) 155402.
Copyright (2006) by the American Physical Society.
- J. Kleis, B.I. Lundqvist, D.C. Langreth, and E. Schröder
Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure,
Physical Review B 76 (2007) 100201(R).
Copyright (2007) by the American Physical Society.
- T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D.C. Langreth
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond,
Phys. Rev. B 76, 125112 (2007).
Copyright (2007) by the American Physical Society.
- E. Ziambaras, J. Kleis, E. Schröder, and P. Hyldgaard
Potassium intercalation in graphite: A van der Waals density-functional study
Physical Review B 76 (2007) 155425.
Copyright (2007) by the American Physical Society.
- V.R. Cooper, T. Thonhauser, A. Puzder, E. Schröder, B.I. Lundqvist, and D.C. Langreth
Stacking Interactions and the Twist of DNA
Journal of the American Chemical Society 130 (2008) 1304.
- K. Johnston, J. Kleis, B.I. Lundqvist, and R.M. Nieminen,
Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory
Phys. Rev. B 77, 121404 (2008).
Erratum
- J. Kleis, E. Schröder, and P. Hyldgaard,
Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results,
Physical Review B 77 (2008) 205422.
Copyright (2008) by the American Physical Society.
- D.C. Langreth, B.I. Lundqvist, S.D. Chakarova-Käck, V.R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, Lingzhu Kong, Shen Li, P.G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schröder, and T. Thonhauser,
A density functional for sparse matter,
Journal of Physics: Condensed Matter 21 (2009) 084203.
- S. Li, V.R. Cooper, T. Thonhauser, B.I. Lundqvist, and D.C. Langreth,
Stacking Interactions and DNA Intercalation,
Journal of Physical Chemistry B 113, 11166 (2009).
- A.K. Kelkkanen, B.I. Lundqvist, and J.K. Nørskov,
Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers,
Journal of Chemical Physics 131, 046102 (2009).
- P.G. Moses, J.J. Mortensen, B.I. Lundqvist, and J.K. Nørskov,
Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2,
Journal of Chemical Physics 130, 104709 (2009).
- K. Berland, T. L. Einstein, and P. Hyldgaard,
Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111),
Phys. Rev. B 80, 155431 (2009).
- K. Berland and P. Hyldgaard
Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons,
J. Chem. Phys. 132, 134705 (2010).
cond-mat/1010.1487.
- S.D. Chakarova-Käck, A. Vojvodic, J. Kleis, P. Hyldgaard, and E. Schröder,
Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory,
New Journal of Physics 12, 013017 (2010).
- J. Wellendorff, A. Kelkkanen, J.J. Mortensen, B.I. Lundqvist, and T. Bligaard,
RPBE-vdW Description of Benzene Adsorption on Au(111),
Topics Catalysis 53, 378 (2010).
- K. Lee, E.D. Murray, L. Kong, B.I. Lundqvist, and D.C. Langreth,
Higher-accuracy van der Waals density functional,
Phys. Rev. B 82, 081101(R) (2010).
- E. Londero and E. Schröder,
Role of van der Waals bonding in the layered oxide V2O5: First-principles density-functional calculations,
Physical Review B 82, 054116 (2010).
Copyright (2010) by the American Physical Society.
- D.C. Langreth and B.I. Lundqvist,
Comment on Nonlocal Van Der Waals Density Functional Made Simple,
Physical Review Letters 104, 099303 (2010).
- D. Sun, D.H. Kim, D. Le, Ø. Borck, K. Berland, K. Kim, W. Lu, M. Luo, Z. Cheng, T.L. Einstein, T.S. Rahman, P. Hyldgaard, and L. Bartels
Effective Elastic Properties of a Molecular Monolayer at a Metal Surface,
Phys. Rev. B 82, 201410(R) (2010).
Copyright (2010) by the American Physical Society.
- E. Londero and E. Schröder,
Vanadium pentoxide (V2O5): a van der Waals density functional study,
Computer Physics Communications 182, 1805 (2011). Also available in earlier version through ArXiv:1007.3045
- J. Rohrer and P. Hyldgaard,
Stacking and band structure of van der Waals bonded graphane multilayers,
Phys. Rev. B 83, 165423 (2011).
Copyright (2011) by the American Physical Society.
- J. Wyrick, D.-H. Kim, D. Sun, Z .Cheng, W. Lu, Y. Zhu, K. Berland, Y.S. Kim, E. Rotenberg, M. Luo, P. Hyldgaard, T.L. Einstein, L. Bartels,
Do two-dimensional "Noble Gas Atoms" Produce Molecular Honeycombs at a Metal Surface,
Nano Letters 11, 2944 (2011).
- J. Rohrer, E. Ziambaras, and P. Hyldgaard,
Relative stability of 6H-SiC(0001) surface terminations and formation of graphene overlayers by Si evaporation
Submitted to Phys. Rev. B (in 2011).
cond-mat/1102.2111.
- K. Berland, S.D. Chakarova-Käck, V.R. Cooper, D.C. Langreth, and E. Schröder,
A van der Waals density functional study of adenine on graphene: Single-molecular adsorption and overlayer binding,
Journal of Physics: Condensed Matters 23, 135001 (2011).
Also available in earlier version through ArXiv:1009.5793
- K. Berland, Ø. Borck, and P. Hyldgaard,
Van der Waals density functional calculations of binding in molecular crystals,
Computer Physics Communications 182, 1800 (2011).
- K. Lee, A.K. Kelkkanen, K. Berland, S. Andersson, D.C. Langreth, E. Schröder, B.I. Lundqvist, and P. Hyldgaard,
Evaluation of Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111),
Physical Review B 84, 193408 (2011).
Early version available as ArXiv: 1109.0726
- A.K. Kelkkanen, B.I. Lundqvist, and J.K. Nørskov,
Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility,
Physical Review B 83, 113401 (2011).
- A. Møgelhøj, A.K. Kelkkanen, K.T. Wikfedt, et al.
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like,
Journal of Physical Chemistry B 115, 14149 (2011).
- A. Bergvall, K. Berland, P. Hyldgaard, S. Kubakin, and T. Löfwander,
Graphene Nanogap for Gate Tunable Quantum Coherent Single Molecule Electronics
Phys. Rev. B 84, 155451 (2011).
Copyright (2011) by the American Physical Society.
- E. Londero, E.K. Karlson, M. Landahl, D. Ostrovskii, J.D. Rydberg, and E. Schröder
Desorption of n-alkanes from graphene: a van der Waals density functional study,
Journal of Physics: Condensed Matter 24, 424212 (2012).
Early version ArXiv: 1205.1295
- K. Lee, K. Berland, M. Yoon, S. Andersson, E. Schröder, P. Hyldgaard, and B. I. Lundqvist,
Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100), and (110) surfaces,
Journal of Physics: Condensed Matter 24, 424213 (2012).
Early version ArXiv: 1206.0775
- P. Hyldgaard and T.S. Rahman,
van der Waals interactions in advanced materials, in memory of David C. Langreth,
editorial, J. Phys.:Condens. Matter 24, 420201 (2012).
- J. Åkesson, O. Sundborg, O. Wahlström, and E. Schröder,
A van der Waals density functional study of chloroform and bromoform on graphene,
Early version ArXiv: 1206.1972
- D. Le, A. Kara, E. Schröder, P. Hyldgaard, and T.S. Rahman,
Physisorption of nucleobases on graphene: a comparative van der Waals study,
Journal of Physics: Condensed Matter 24, 424210 (2012).
Licentiate and Ph.D.-theses (Chalmers): - Elisa Londero
Role of long range interactions in layered oxides: V2O5 case study,
Licentiate thesis, Department of Microtechnology and Nanoscience, MC2, Chalmers, 2011.
- Kristian Berland
Bound by long-range interactions: Molecular crystals and benzene on Cu(111),
Licentiate thesis, Department of Microtechnology and Nanoscience, MC2, Chalmers, 2009.
- Jesper Kleis
Van der Waals density-functional description of polymers and other sparse materials,
Ph.D.-thesis, Department of Applied Physics, Chalmers, 2006.
- Eleni Ziambaras
Structure, Bonding and Transport of SiC and Graphitic Systems,
Ph.D.-thesis, Department of Applied Physics, Chalmers, 2006.
- Svetla D. Chakarova-Käck
Towards First-Principles Understanding of Biomolecular Adsorption,
Ph.D.-thesis, Department of Applied Physics, Chalmers, 2006.
- Jesper Kleis
First-principles calculations of polymer interactions,
Licentiate thesis, Department of Applied Physics, Chalmers, 2005.
- Svetla D. Chakarova
Protein unfolding by interfaces and interactions between polycyclic aromatic hydrocarbons,
Licentiate thesis, Department of Applied Physics, Chalmers, 2004.
- Henrik Rydberg
Nonlocal Correlations in Density Functional Theory,
Ph.D.-thesis, Department of Applied Physics, Chalmers, 2001.
- Erika Hult
Van der Waals interactions in density functional theory,
Ph.D.-thesis, Department of Applied Physics, Chalmers, 1999.
- Henrik Rydberg
Correlation Density Functional beyond the Atomic Scale,
Licentiate thesis, Department of Applied Physics, Chalmers, 1998.
- Ylva Andersson
van der Waals Density Functionals,
Ph.D.-thesis, Department of Applied Physics, Chalmers, 1996.
- Erika Hult
Density Functional for van der Waals Forces at Surfaces.
Licentiate thesis, Department of Applied Physics, Chalmers, 1996.
- Ylva Andersson
Intercalations of Molecules and Solids within Density-Functionals Theory,
Licentiate thesis, Department of Applied Physics, Chalmers, 1995.