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Gallery of SNIC-enabled PROGRESS

Allocation of SNIC resources have been instrumental for progress in the research programs in the groups of the core participants, Profs. Elsebeth Schröder and Per Hyldgaard (PI) over the years. This was true already before the PI started his own group and got independent allocations.

For a quick overview of our progress we refer to our gallery of SNIC-enabled highlights.

NGGSC participation 2007-

• Partiticipation of Kristian Berland in NGGSC graduate school program. Three out of the four mandatory NGSSC-school courses completed as part of Kristian's Ph.D. studies with parallel enrolment in the NGSSC program and in the Chalmers "Nano" research-school (Ph.D.) program.
• Partiticipation of Elisa Londero in NGGSC graduate course on high-performance computing as part of Elisa's Ph.D. studies in the Chalmers "Physics" research-school program.

SNIC (medium-size) allocation in 2007

• HPC2N-2007-015
  Per Hyldgaard (PI), Kristian Berland, Jochen Rohrer, Aleksandra Vojvodic, Eleni Ziambaras,
  Sorption on Carbides
  

SNIC allocations 2008-

• SNIC 023-07-17 (01/2008-12/2008)
  Crystals and overlayers of aromatic molecules: benchmarks for van der Waals density functional calculations
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Kristian Berland, Elisa Londero, Jochen Rohrer, Alexandra Vojvodic
• SNIC025-08-9 (01/2009-12/2009)
  Ab initio determination of structure in molecular crystals and thin-film systems
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Gerald D. Mahan (on sabbatical from Penn State), Kristian Berland, Andre Kelkkanen, Elisa Londero, Jochen Rohrer, Alexandra Vojvodic
• SNIC022-09-12 (01/2010-12/2010)
  Molecular systems, growth and overlayers: van der Waals density functional and first-principle thermodynamics calculations
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Bengt I Lundqvist (SI), Kristian Berland, Øyvind Borck, Elisa Londero, Andre Kelkkanen, Jochen Rohrer, Alexandra Vojvodic.
• SNIC 014/10-4 (01/2011-12/2011)
  Molecular systems, assembly and overlayers: van der Waals density functional and first-principle
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Bengt I Lundqvist (SI), Kristian Berland, Øyvind Borck, Elisa Londero, Andre Kelkkanen, Peder J. Olesen, Jochen Rohrer, Magnus Sandén, Eskil Varenius, Alexandra Vojvodic.
• SNIC 020/11-34 (01/2012-12/2012)
  Weak adsorption, biomolecular interactions and functional materials: van der Waals density functional calculations,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Bengt I Lundqvist (SI), Kristian Berland, Elisa Londero, Kyuho Lee (Rutgers).
• SNIC 025/12-35 (01/2013-12/2013)
  van der Waals density functional calculations of functional materials, organic overlayers, and biomolecular interactions,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Bengt I Lundqvist, Pär Jönsson (MAH), Jakob Blomqvist (MAH), Kristian Berland.
• SNIC-2013/26-23 (01/2014-12/2014)
  New, general-purpose van der Waals density functional and optical-response calculations for functional materials organic overlayers, and biomolecular interactions,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Paul Erhart (SI), Pär Jönsson (MAH), Jakob Blomqvist (MAH), Kristian Berland, Mikael Kuisma.
• SNIC-2014/11-15 (01/2015-12/2015)
  Molecular dynamics and light absorption: van der Waals spin density functional studies,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), B.I. Lundqvist, Paul Erhart, Yang Jiao, Kristian Berland, Elena Kuisma, Mikael Kuisma. Daniel O.\ Lindroth.
• SNIC-2015/1-459 (01/2016-6/2016)
  Molecular dynamics and light absorption: van der Waals spin density functional studies,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Paul Erhart, Yang Jiao, Kristian Berland, Leili Gharaee, and Mikael Kuisma.
• SNIC-2016/10-12 (07/2016-6/2017)
  A guide for molecular energy solutions: extending the reach and leverage of consistent-exchange vdW-DF surways,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Paul Erhart, Yang Jiao, Kristian Berland, Leili Gharaee, Mikael Kuisma.
• SNIC-2019/2-19 (01/2020-12/2020)
  Launching a range-separated vdW-DF-cx hybrid: checking molecular, oxide, and adsorption benchmarks,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Ashutosh Kinikar, Yang Jiao, Vivekanand Shukla.
• SNIC-2020/3-13 (01/2021-12/2021)
  Exploring range-separated vdW-DF-cx hybrid: molecular, metal, oxide, and adsorption benchmarks,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Carl M. Frostenson, Erik Jedvik Granhed, Yang Jiao, Vivekanand Shukla.
• SNIC-2021/3-18 (01/2022-12/2022)
  Developing screening-specific tuning in range-separated vdW-DF hybrids: Hard and soft applications and catalysis ,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Carl M. Frostenson, Viktor Lanae, Keven Seja, Erik Jedvik Granhed, Yang Jiao, Vivekanand Shukla.
• SNIC-2022/3-16 (01/2023-12/2023)
  Efficient use of high-accuracy general-purpose vdW-DFs: Nonempirical theory for sustainable-energy solutions,
  Per Hyldgaard (PI), Elsebeth Schröder (SI), Carl M. Frostenson, Viktor Lanae, Yang Jiao, Martin Rahm, Henrik Grönbeck, P.A.T Olsson.

Master-student, graduate-student, and postdoc involvement 2007-

• Carl Mikael Frostenson, Ph.D. student, 2020- (range-separate hybrid vdW-DF, polymers, porous systems).
• Viktor Lanae, Masters Degree, June 2022 (Membrane biophysics from nonempirical vdW-DF).
• Dr. Vivekanand Shukla, Postdoc 2020-2022 (vdW-DF developments, range-separate hybrid vdW-DFs).
• Ashutosh Kinikar, Masters degree, June 2020 (DNA intercalation from vdW-DF-cx).
• Dr. Yang Jiao, Postdoc 2015-2018 (vdW-DF developments and implementation, hybrid vdW-DF, spectroscopy).
• Dr. Mikael Kuisma, Postdoc 2014--2016 (vdW-DF implementation, spectroscopy, TD-DFT).
• Dr. Elena Kuisma, Postdoc 2014-2015 (Filtering pollutant by graphene oxide, from vdW-DF).
• Dr. Kristian Berland, Postdoc 2012-2014 (vdW-DF-cx, vdW-sDF, vdW-DF analysis/development, functionals, GW).
• Dr. Elisa Londero, Ph.D. Dec. 2012 (modeling biomolecular structures).
• Dr. Kristian Berland, Ph.D. August 2012 (analysis of vdW-DF, vdW-DF development).
• Eskil Varenius, Masters degree, June 2011 (Hydrogen adsorption on graphene and coronene, from vdW-DF).
• Martin Sandén, Masters degree, June 2011 (radon adsorption of smoke molecules, from vdW-DF).
• Dr. Andre Kelkkanen, guest from DTU, Ph.D. April 2011 (Molecule adsorption and water from vdW-DF).
• Peder Jørgengaard Olesen, Ph.D. student, spring 2011.
• Dr. Jochen Rohrer, Ph.D. December 2010 (Binding in graphane).
• Dr. Eleni Ziambaras, Ph.D. June 2006 (vdW-DF description of graphene binding, graphite intercalation).
• Dr. Jesper Kleis, Ph.D. May 2006 (Real-space vdW-DF implementation, polymer and nanotube crystals).
• Dr. Aleksandra Vojvodic, Ph.D. 2005.

Other postdoc collaborations-

Local and European research collaborations 2007-

• Prof. Pär Olsson, Malmö University, Sweden (Connecting vdW-DF with classical molecular dynamics).
• Prof. Paul Erhart, Chalmers, Sweden (vdW-DF- and statistical-physics-based modeling of bulk and layered systems).
• Prof. Göran Wahnström, Chalmers, Sweden (vdW-DF- and statistical-physics-based modeling of perovskite phase transitions).
• Dr. Jochen Rohrer (vdW-DF studies of weak-chemisorption adhesion on metal and oxide surfaces)

Transatlantic and Asian collaborations

• Prof. Timo Thonhauser, Wake Forest University, Virginia, U.S.A.: vdW-DF development, quantum espresso implementation.
• Dr. Jung-Hoon Lee, Computational Science Research Center, KIST, South Korea: Crafting a High-Quality MOF database (adding systematic vdW-DF characterizations of molecular binding), range-separated hybrid vdW-DF development.
• Prof. Dir. Jeffrey B. Neaton, Materials Research Division, Berkeley Labs, University of California, San Francisco, U.S.A.; Range-separated hybrid vdW-DF development, linking vdW-DF and spectroscopy.

The Rutgers-Chalmers van der Waals density functional (vdW-DF) method

With our long-term involvement in a Rutgers-Chalmers development work for a new van der Waals density functional method (vdW-DF) we are seeking to broaden the application of density functional theory (DFT) calculations to the class of sparse matter while also simultaneously retaining the accurate description of the (neighboring regions with) dense electron distribution. The work on vdW-DF development orginally proceeded in collaboration with the group Prof. David Langreth at Rutgers; since his passing we have worked with Prof- Bengt I.\ Lundqvist to continue the vdW-DF development based on many-body physics results and analysis. The testing and applications typical proceed in independent projects; we try to maintain an overview of vdW-DF works with a Chalmers address to simplify coordination.

Sparse matter respresents a much broader class of materials than do dense or hard materials, what used to be the confined arena of DFT application. The class of sparse matter challenges include descriptions of grain boundaries and materials defects, all of soft and supra-molecular matter, the interaction of organics and molecular systems, tribology, and most of the open structures used for hydrogen storage and possibly, for carbon sequestration. Accounts of sparse matter interactions also pays a pivotal role in the description of molecular recognition and life processes. With the development of the vdW-DF method we are hoping to not only complete the description in many materials problems but also extend the application of first principles DFT onto biology and life sciences.

Relation to Chalmers area of Advance - Materials

The PI and co-applicant Elsebeth Schröder participates in the Theory and Modeling profile of the Materials work. We have received funding to develop the vdW-DF calculations and the codes that permits a fast evaluation of vdW-DF binding energies. A partial aim - also overlaping with the aim of our involvement in the Chalmers eScience center activities (described below) is to enable a broader vdW-DF code distribution.

Relation to Chalmers area of Advance - Nano

We are also involved in the Chalmers area of advance - Nano. Like the materials activity, this area of advance is based on a successful Chalmers application to the 2009 government call for nano research. While we were not directly involved in the application, we find that our in-depth knowledge of DFT, of new (nonequilibrium) thermodynamical accounts of deposition and growth, and last but not least of sparse-matter interactions is an asset.

Recent vdW-DF developments and implementation/analysis/code enhancements

• S. Racioppi, P. Lolur, P. Hyldgaard, and M. Rahm,
  A Density Functional Theory for the Average Electron Energy
  Journal of Chemical Theory and Computation19, 799 (2023).
  
  
• V. Shukla, Y. Jiao, J.-H. Lee, E. Schröder, J.B. Neaton, and P. Hyldgaard,
  Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces
  Physical Review M 12, 041003 (2022); Open Access.
  
  
• J.-H. Lee, P. Hyldgaard, and J. B. Neaton
  An Assessment of Density Functionals for Predicting CO₂ Adsorption in Diamine-Functionalized Metal-Organic Frameworks
  Journal of Chemical Physics 156, 154113 (2022); Open Access.
  
  
• C.M. Frostenson, E. Jedvik Granhed, V. Shukla, P.A.T Olsson, E. Schröder, and P. Hyldgaard,
  Hard and soft materials: Putting consistent van der Waals density functionals to work
  IOP Electronic Structure 4, 014001 (2022); Open Access.
  
  
• V. Shukla, Y. Jiao, C.M. Frostenson, and P. Hyldgaard,
  vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
  Journal of Physics: Condensed Matter 34, 025902 (2022); Open Access.
  
  
• 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.
  
  
• Y. Jiao, E. Schröder, and P. Hyldgaard,
  Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
  Journal of Chemical Physics 148, 194115 (2018).
  cond-mat/1805.04936. Supplementary material.
  
  
• Y. Jiao, E. Schröder, and P. Hyldgaard,
  Signature of van der Waals binding: a coupling-constant scaling analysis,
  Physical Review B 97, 085115 (2018).
  Copyright (2018) by the American Physical Society.
  
  
• 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.
  
  
• A. Hjort Larsen, M. Kuisma, J. Löfgren, P. Erhart, and P. Hyldgaard,
  libvdwxc: A library for exchange-correlation fuiunctionals in the vdW-DF family,
  Modeling and Simulations in Materials Science and Engineering 25, 065004 (IOP, 2017).
  cond-mat/1703.06999.
  
  
• E. Schröder, V. R. Cooper, K. Berland, B. I. Lundqvist, P. Hyldgaard, and T. 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 Di Labio,
  (Elsevier, 2017).
  
  
• 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 Letter 115, 136402 (2015).
  Copyright (2015) by the American Physical Society.
  
  
• K. Berland and P. Hyldgaard,
  Exchange functional that tests the robustness of the plasmon descripion of the van der Waals density functional,
  Physical Review B 89, 035412 (2014).
  cond-mat/1309.1756.
  
  
• K. Berland, E. Londero, E. Schröder, and P. Hyldgaard,
  Harris-type van der Waals density functional scheme,
  Phys. Rev. B 88, 045431 (2013).
  Copyright (2013) by the American Physical Society.
  
  
• K. Berland,
  A general solution to the Schrödinger-Poisson equation for a charged hard wall: Application to potential profile of an AlN/GaN barrier structure
  Superlat. and Microstruct. 50, 411 (2011).
  
  
• K. Lee, E.D. Murray, L. Kong, B.I. Lundqvist, and D.C. Langreth,
  A Higher-Accuracy van der Waals Density Functional, Physical Review B 82, 081101 (2010).
  Rapid Communications, Editor Suggestion.
  cond-mat/1003.5255.
  
  
• D.C. Langreth and B.I. Lundqvist,
  Comment on "Nonlocal van der Waals Density Functional Made Simple",
  Physical Review Letters 104, 099303 (2010).
  
  
• P. Hyldgaard,
  Density-functional theory of nonequilibrium tunneling,
  Physical Review B 78, 165109 (2008).
  Copyright (2008) 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
  Physical Review B 76, 125112 (2007).
  Copyright (2007) by the American Physical Society.
  
  
• D. C. Langreth, M. Dion, H. Rydberg, E. Schröder, P. Hyldgaard, and B. I. Lundqvist,
  Van der Waals Density Functional Theory with Applications
  International Journal of Quantum Chemistry 101, 599 (2005).
  preprint
  
  
• 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
  
  

Publications enabled by our SNIC allocations

• S. Racioppi, P. lolur, P. Hyldgaard, M. Rahm,
  A Density Functional Theory for the Average Electron Energy
  Journal of Chemistry Theory and Computation19, 799 (2023).
  
  
  
• D. Singh, V. Shukla, N. Khossossi, P. Hyldgaard, R. Ahuja,
  Stability of and conduction in single-walled Si₂BN nanotubes
  Physical Review M 6, 116001 (2022).
  
  
  
• E. Jedvik Granhed, G. Wahnström, and P. Hyldgaard,
  BaZrO₃ stability under pressure: The role of nonlocal 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. A. T. Olsson, P. Hyldgaard, E. Schröder, E. P. Jutemar, E. Andreasson, and M. Kroon,
  Ab initio investigation of martensitic transformation in crystalline polyethylene
  Physical Review Materials 2, 075602 (2018).
  Copyright (2018) by the American Physical Society.
  
  
• 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).
  
  
• 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.
  
  
• P. A. T. Olsson, E. Schröder, P. Hyldgaard, M. Kroon, E. Andreasson, and E. Bergvall,
  Ab initio and classical atomistic modelling of slip and twin boundaries in crystalline orthorhombic polyethylene,
  Polymer 121, 234 (2017).
  
  
• M. Kuisma, A. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart,
  Optimization of norbornadiene compounds for solar thermal storage: A computational high-throughout study.
  ChemSusChem 1, 1786 (2016); highlighted by cover and story.
  
  
• M. Kuisma, A. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart,
  A comparative study Ab-initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage.
  Journal of Physical Chemistry, part C 120, 3635 (2016).
  
  
• 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, C. Arter, V. R. Cooper, K. Lee, B. I. Lundqvist, E. Schröder, T. Thonhauser, and P. Hyldgaard,
  van der Waals density functionals build upon the electron gas tradition: Facing the challenge of compeeting interactions,
  J. Chem. Phys. 140, 18A539 (2014); invited contribution to special JCP issue on ``Methods in Density Functional Theory.''
  
  
• K. Berland and P. Hyldgaard,
  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.
  cond-mat/1303.0389.
  
  
• J. Åkesson, O. Sundborg, O. Wahlström, and E. Schröder,
  A van der Waals density functional study of chloroform and bromoform on graphene
  Journal of Chemical Physics 137, 174702 (2012).
  cond-mat/1206.1972.
  
  
• D. Le, A. Kara, P. Hyldgaard, E. Schröder, T.S. Rahman,
  Physisorption of nucleobases on graphene: a comparative van der Waals study,
  J. Phys.:Condens. Matter 24, 424210 (2012).
  Copyright (2012) by IoP.
  
  
• E. Londero, E. K. Karlson, M. Landahl, D. Ostrovskii, J.D. Rydberg and E. Schröder,
  Desorption of n-alkanes form graphene: a van der Waals density functional study
  J. Phys.:Condens. Matter 24, 424212 (2012).
  
  
• K. Lee, K. Berland, M. Yoon, S. Andersson, E. Schröder, P. Hyldgaard, and Bengt I. Lundqvist,
  Benchmarking van der Waals density functionals with experimental data: potential energy curves for H2 molecules on Cu(111), (100), and (110) surfaces
  J. Phys.:Condens. Matter 24, 424213 (2012).
  cond-mat/1206.0775.
  
  
• K. Berland, P. Hyldgaard, and T.L. Einstein,
  Response of the Schockley surface state to an external electrical field: A density-functional theory study of Cu(111)
  Physical Review B 85, 035427 (2012).
  Copyright (2012) by the American Physical Society.
  
  
• K. Berland, T.G. Andersson, and P. Hyldgaard,
  Polarization-balanced design of AlN/GaN heterostructures: Application to double-barrier structures,
  Physical Review B 84, 245313 (2011).
  Copyright (2011) by the American Physical Society.
  
  
• K. Lee, A. K. Kelkkanen, K. Berland, S. Andersson, D. C. Langreth, E. Schröder, Bengt I. Lundqvist, and P. Hyldgaard,
  Evaluation of a density functional with account of van derWaals forces using experimental data of H2 physisorption on Cu(111)
  Phys. Rev. B 84, 193408 (2011).
  Copyright (2011) by the American Physical Society.
  
  
• A. Bergvall, K. Berland, P. Hyldgaard, S. Kubakin, and T. Löfwander,
  Graphene Nanogap for Gate Tunable Quantum Coherent Single Molecule Electronics
  Physical Review B 84, 155451 (2011).
  Copyright (2011) by the American Physical Society.
  
  
• J. Wyrick, D.-H. Kim, D. Sun, Z .Cheng, W. Lu, Y. Zhu, K. Berland, 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 and P. Hyldgaard,
  Stacking and band structure of van der Waals bonded graphane multilayers
  Physical Review B 83, 165423 (2011).
  Copyright (2011) by the American Physical Society.
  
  
• 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 graphite: Single molecular adsorption and overlayer binding
  Journal of Physics:Condensed Matter 23, 135001 (2011).
  cond-mat/1009.5793.
  
  
• A. Kelkkanen, B.I. Lundqvist, and J. 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).
  
  
• E. Londero and E. Schröder,
  Vanadium pentoxide (V2O5): a van der Waals density functional study,
  Computational Physics Communications 182, 1805 (2011).
  cond-mat/1007.3045.
  
  
• J. Rohrer and P. Hyldgaard,
  Computational scheme for ab-initio predictions of chemical compositions interfaces realized by deposition growth,
  Computational Physics Communications 182, 1814 (2011).
  cond-mat/1101.0894.
  
  
• K. Berland, Ö. Borck, and P. Hyldgaard,
  van der Waals density functional calculations of binding in molecular crystals,
  Computational Physics Communications 182, 1800 (2011).
  cond-mat/1007.3305.
  
  
• 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.
  
  
• J. Rohrer and P. Hyldgaard,
  Understanding adhesion at as-deposited interfaces from ab-initio thermodynamics of deposition growth: CVD alumina on titanium carbide ,
  J. Phys.:Condens. Matt. 22, 472001 (2010). Fast track publication.
  Copyright (2010) by IoP.
  Included on IoP select.
  
  
• 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.
  
  
• J. Rohrer and P. Hyldgaard,
  Ab initio thermodynamics of deposition growth: surface terminations of CVD titanium carbide and nitride,
  Physical Review B 82, 045415 (2010).
  Copyright (2010) by the American Physical Society.
  
  
• A. Vojvodic, C. Ruberto, and B.I. Lundqvist,
  Atomic and Molecular Adsorption of Transition-Metal Carbide (111) Surfaces from Density-Functional Theory: A Study of Surface Electronic Factors ,
  Journal of Physics:Condensed Matter 22, 375504 (2010).
  
  
• K. Berland, M. Stattin, R. Farivar, D.M.S. Sultan, P. Hyldgaard, A. Larsson, S. M. Wang, and T. Andersson,
  Temperature stability of intersubband transistions in AlN/GaN quantum wells,
  Applied Physics Letters, 97, 043507 (2010).
  cond-mat/1010.1215.
  
  
• K. Berland and P. Hyldgaard,
  Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons,
  Journal of Chemical Physics 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. Rohrer, C. Ruberto, and P. Hyldgaard,
  Ab initio structure modelling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina,
  Journal of Physics: Condensed Matter 22, 015004 (2010).
  Copyright (2010) by IoP.
  (Also supplementary materials at the JPCM website and as a direct copy).
  
  
• K. Berland, T.L. Einstein, and P. Hyldgaard,
  Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111),
  Physical Review B 80, 155431 (2009).
  Copyright (2009) by the American Physical Society.
  The article was selected to simultaneously appear in the October 26, 2009 issue of the AIP/APS Virtual Journal of Nanoscale Science & Technology.
  
  
• D.C. Langreth, B.I. Lundqvist, S.D. Chakarova-Käck, V.R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. 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, 084203 (2009).
  Copyright (2009) by IoP.
  An invited review.
  
  
• R. Rurali, E. Wachowicz, P. Hyldgaard, and P. Ordejon,
  Band bending and quasi-2DEG in the metallized beta-SiC(001) surface
  Physica Status Solidi (RRL) - Rapid Research Letters 2, 218 (2008).
  cond-mat/0809.0578.
  
  
• 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, 205422 (2008).
  The article was selected to simultaneously appear in the June 2, 2008 issue of the AIP/APS Virtual Journal of Nanoscale Science & Technology.
  
  
• 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.
  
  
• J. Rohrer, A. Vojvodic, C. Ruberto, and P. Hyldgaard,
  Coarse-grained model for growth of alpha- and kappa-Al2O3 on TiC and TiN(111): thin alumina films from density-functional calculations
  Journal of Physics: Conference Series 100, 082010 (2008).
  (Presented at IVC-17/ICSS-13 and ICN+T2007).
  
  
• S. Canovic, S. Ruppi, J. Rohrer, A. Vojvodic, C. Ruberto, P. Hyldgaard, and M. Halvarsson,
  TEM and DFT investigation of CVD TiN/k-Al2O3 multilayer coatings
  Surface & Coatings Technology 202, 522 (2007).
  
  
• E. Ziambaras, J. Kleis, E. Schröder, and P. Hyldgaard,
  Potassium intercalation in graphite: A van der Waals density-functional study
  Phys. Rev. B 76, 155425 (2007).
  Copyright (2007) by the American Physical Society.
  
  
• Ø. Borck, P. Hyldgaard, and E. Schröder,
  Adsorption of methylamine on alpha-Al2O3(0001) and alpha-Cr2O3(0001): Density functional theory,
  Phys. Rev. B 75, 035403 (2007).
  Copyright (2007) by the American Physical Society.
  The article was selected to simultaneously appear in the January 15, 2007 issue of the AIP/APS Virtual Journal of Nanoscale Science & Technology.