vdW-DF activities

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

What is vdW-DF:

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:

Persons presently involved in vdW-DF at Chalmers:

vdW-DF alumni from Chalmers:

Presentations:

Publications (Chalmers):

• 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 (Postscript preprint),
  in Electronic Density Functional Theory: Recent Progress and New Directions, pp. 243-260 (1998) edited by 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,
  (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).
  
  
• 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. Wikfeldt, J. Schiøtz, J.J. Mortensen, L.G.M. Pettersson, B.I. Lundqvist, K.W. Jacobsen, A. Nilsson, and J.K. Nørskov,
  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 other trihalomethanes on graphene,
  Journal of Chemical Physics 137, 174702 (2012).
  Copyright (2012) 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 following article may also be found at http://link.aip.org/link/?jcp/137/174702
  
  
• 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).
  
  
• K. Berland, E. Londero, E. Schröder, and P. Hyldgaard,
  A Harris-type van der Waals density functional scheme
  Physical Review B 88, 045431 (2013).
  Copyright (2013) by the American Physical Society.
  Earlier version, ArXiv preprint: 1303.3762
  
  
• K. Berland and P. Hyldgaard,
  An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene,
  Phys. Rev. B 87, 205421 (2013).
  Copyright (2013) by the American Physical Society.
  
  
• E. Schröder,
  Methanol adsorption on graphene,
  Journal of Nanomaterials 2013, Article ID 871706 (2013).
  Earlier version, ArXiv preprint: 1303.3774
  
  
• E. Londero, P. Hyldgaard, E. Schröder,
  A van der Waals density functional mapping of attraction in DNA dimers,
  ArXiv preprint: 1304.1936
  
  
• K. Berland and P. Hyldgaard,
  Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional,
  Physical Review B 89, 035412 (2014).
  Copyright (2014) by the American Physical Society.
  
  
• K. Berland, C. A. Arter, V. R. Cooper, K. Lee, B. I. Lundqvist, E. Schröder, T. Thonhauser, and P. Hyldgaard,
  van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions,
  Journal of Chemical Physics 140, 18A539 (2014).
  ArXiv preprint: 1403.0797
  
  
• P. Hyldgaard, K. Berland, and E. Schröder,
  Interpretation of van der Waals density functionals,
  Physical Review B 90, 075148 (2014).
  ArXiv preprint: 1408.2075
  
  
• P. Erhart, P. Hyldgaard, and D. Lindroth,
  Microscopic origin of thermal conductivity reduction in disordered van der Waals solids.
  Chemistry of Materials 27, 5511 (2015).
  
  
• K. Berland, V. R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and B. I. Lundqvist
  van der Waals forces in density functional theory: a review of the vdW-DF method,
  Reports of Progress in Physics 78 066501 (2015).
  
  
• T. Thonhauser, S. Zuluaga, C. A. Arter, K. Berland, E. Schröder, and P. Hyldgaard,
  Spin signature of nonlocal-correlation binding in metal organic frameworks.
  Physical Review Letters 115, 136402 (2015).
  
  
• J. Ericsson, T. Husmark, C. Mathiesen, B. Sepahvand, Ø. Borck, L. Gunnarsson, P. Lydmark, and E. Schröder,
  Involving high school students in computational physics university research: Theory calculations of toluene adsorbed on graphene,
  PLoS ONE 11, e0159168 (2016)
  http://dx.doi.org/10.1371/journal.pone.0159168
  Supporting Information file
  ArXiv preprint: 1603.08363
  
  
• E. Kuisma, C.F. Hansson, Th.B. Lindberg, C.A. Gillberg, S. Idh, and E. Schröder,
  Graphene oxide and adsorption of chloroform: a density functional study,
  Journal of Chemical Physics 144, 184704 (2016).
  http://dx.doi.org/10.1063/1.4948321
  ArXiv preprint: 1601.07329
  
  
• M. Kuisma, A. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart,
  Comparative study Ab-initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage.
  Journal of Physical Chemistry, part C 120, 3635 (2016).
  
  
• T. Rangel, K. Berland, S. Sharifzadeh, F. Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J. B. Neaton,
  Structural and excited-state properties of oligoacene crystals from first principles.
  Physical Review B 93, 115206 (2016).
  Copyright (2016) by the American Physical Society.
  Supplementary material.
  
  
• A. Hjort Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard,
  libvdwxc: A library for exchange-correlation functionals in the vdW-DF family,
  Modelling and Simulation in Materials Science and Engineering 25, 065004 (IOP, 2017).
  cond-mat/1703.06999.
  
  
• L. Gharaee, P. Erhart, and P. Hyldgaard,
  Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals,
  Physical Review B 95, 085147 (2017).
  Copyright (2017) by the American Physical Society.
  Supplementary material.
  
  
• E. Schröder, Valentino R. Cooper, Kristian Berland, Bengt I. Lundqvist, Per Hyldgaard, and Timo Thonhauser,
  The vdW-DF Family of Non-Local Exchange-Correlation Functionals,
  Chapter in: Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications,
  Editors: Alberto Otero de la Roza Gino DiLabio
  (Elsevier, 2017).
  DOI: 10.1016/B978-0-12-809835-6.00009-8
  
  
• Ø. Borck and E. Schröder,
  Methylbenzenes on graphene,
  Surface Science 664, 162-167 (2017).
  ArXiv preprint: 1607.05107
  
  
• K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J.B. Neaton, and P. Hyldgaard,
  Assessment of two hybrid van der Waals density functionals for covalent and noncovalent binding of molecules,
  Journal of Chemical Physics 146, 234106 (2017).
  cond-mat/1703.06517.
  
  
• Pär A.T. Olsson, Elsebeth Schröder, Per Hyldgaard, Martin Kroon, Eskil Andreasson, and Erik Bergvall,
  Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers,
  Polymer 121, 234 (2017).
  http://dx.doi.org/10.1016/j.polymer.2017.06.008
  
  
• Y. Jiao, E. Schröder, and P. Hyldgaard,
  Signatures of van der Waals binding: A coupling-constant scaling analysis
  Physical Review B 97, 085115 (2018).
  
  
• Y. Jiao, E. Schröder, and P. Hyldgaard,
  Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
  J. Chem. Phys. 148, 194115 (2018);
  
  
• J. Tao, Y. Jiao, Y. Mo, Z.-H. Yang, J.-X. Zhu, P. Hyldgaard, and J. P. Perdew
  First-principles study of the binding energy between nanostructures and its scaling with system size
  Physical Review B 97, 155143 (2018).
  Copyright (2018) by the American Physical Society.
  
  
• A. N. Mehta, W. Mu, M. Murugesan, Y. Jiao, Y. Fu, P. Hyldgaard, J. Liu,
  Understanding noninvasive charge transfer doping of graphene: A comparative study
  Journal of Materials Science: Materials in Electronics 29, 5239 (2018).
  
  
• Pär A. T. Olsson, Per Hyldgaard, Elsebeth Schröder, Elin Persson Jutemar, Eskil Andreasson, and Martin Kroon,
  Ab initio investigation of monoclinic phase stability and martensitic transformation in crystalline polyethylene
  Phys. Rev. Materials 2, 075602 (2018).
  https://doi.org/10.1103/PhysRevMaterials.2.075602
  
  
• David Barker, Angelica Fors, Emelie Lindgren, Axel Olesund, Elsebeth Schröder,
  Filter function of graphene oxide: Trapping perfluorinated molecules,
  Journal of Chemical Physics 152, 024704 (2020), https://doi.org/10.1063/1.5132751
  
  
• E. Jedvik, G. Wahnström, and P. Hyldgaard,
  BaZrO₃ stability under pressure: the role of non-local exchange and correlation
  Physical Review B 101, 224105 (2020).
  Copyright (2020) by the American Physical Society.
  
  
• A. Perrichon, E. Jedvik Granhed, G. Romanelli, A. Piovano, A. Lindman, P. Hyldgaard, G. Wahnström, and M. Karlsson,
  Unraveling the ground-state structure of BaZrO₃ by neutron scattering experiments and first-principle calculations
  Chemistry of Materials 32, 2824 (2020).
  
  
• P. Hyldgaard, Y. Jiao, and V. Shukla,
  Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
  invited topical review, IOP Journal of Physics: Condensed Matter 32, 393001 (2020); Open access.
  
  

• Carl Frostenson
  Facing Complex Soft Matter: Tools, Validation, and Case Studies,
  Ph.D.-thesis, Department of Microtechnology and Nanoscience, MC2, Chalmers, 2024.
  
  
• Erik Jervik Granhed
  Vibrational and Structural Characterisation in Two Perovskite Challenges: A Density Functional Theory Study,
  Ph.D.-thesis, Department of Physics, Chalmers, 2019.
  
  
• Elisa Londero
  Theory of van der Waals bonding: from bulk materials to biomolecules,
  Ph.D.-thesis, Department of Microtechnology and Nanoscience, MC2, Chalmers, 2012.
  
  
• Kristian Berland
  Connected by voids: Interactions and screening in sparse matter,
  Ph.D.-thesis, Department of Microtechnology and Nanoscience, Chalmers, 2012.
  
  
• 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.
  Introduction part available Here.
  
  
• 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.
  (Files here)
  
  
• 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.
  
  

• Magnus Sandén,
  Capturing radon on tobacco smoke
  Master's Thesis, Chalmers, 2011.
  
  
• Eskil Varenius
  Hydrogen adsorption on graphene and coronene: A van der Waals density functional study
  Master's Thesis, Chalmers, 2011.
  
  
• Ashutosh Kinikar
  A vdW Density Functional study of a DNA base-pair duplex
  Master's Thesis, Chalmers & KU Leuwen, 2020.
  
  
• Retag Khaled
  DNA reaction to benzimidazole
  Master's Thesis, Göteborgs University, 2022.
  
  
• Noor Alomar
  Beräkning av bindningsenergin mellan grafenoxid och hydroklortiazid
  Master's Thesis, Göteborg University, 2023.
  
  
• Victor Lanai
  Computational modelling of phospholipids in plasma membranes - A dive into the diverse response of bacteria and mammalian cells to graphene and graphene oxide
  Master's Thesis Chalmers, 2022.
  
  
• Erika Danielsson
  Characterisation of YBCO surfaces and STO/YBCO interfaces using DFT
  Master's Thesis Chalmers, 2024.
  
  
• Emma Karlson, Marcus Landahl, Dimitri Ostrovskii, and Jonatan Rydberg
  Van der Waals-växelverkan mellan grafen och alkaner
  Bachelor Thesis (Kandidatexamen), Chalmers, 2011.
  
  
• Adam Arvidsson, Alexander Liljeblad, and Fredrik Espegren
  Beräkning av bindningsenergier i atomära system med Bi2Te3 och SiO2 - Simuleringar med täthetsfunktionalteori (Energy calculations in atomic-scale systems containing Bi2Te3 and SiO2 - Simulations with Density Functional Theory)
  Bachelor Thesis (Kandidatexamen), Chalmers, 2012.
  
  
• Christoffer Gillberg, Fredrik Hansson, Sebastian Idh, and Benjamin Lindberg,
  Atomskalinga beräkningar för adsorption av kloroform på grafenoxid (Atomic scale calculations of adsorption of chloroform on graphene oxide)
  Bachelor Thesis (Kandidatexamen), Chalmers, 2014.
  
  
• David Barker, Angelica Fors, Emelie Lindgren, Axel Olesund,
  Beräkningar av bindningsenergier mellan grafenoxid och vattenföroreningar med Density Functional Theory: En inledande studie f&oulm;r utvärdering av grafenoxid som vattenrenare
  Bachelor Thesis (Kandidatexamen), Chalmers, 2015.
  
  
• John Bossér, Arimande Engström, Martin Gulliksson, Joakim Hveisel-Ditlevsen Engström, Victor Rosendal, Isabel Vrethed Tidekrans,
  Bandgap för två lager grafen vid asymmetrisk dopning och pålagt elektriskt fält
  Bachelor Thesis (Kandidatexamen), Chalmers, 2018.
  
  
• John Bolin, Amanda Goold, Olof Hildeberg, Alva Limbäck
  Teoretisk studie av bindningsenergier mellan aminosyror och magnesiumlegeringar
  Bachelor Thesis (Kandidatexamen), Chalmers, 2024.
  
  

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