Home | Teaching | Publications | Research | vdWDF | Carbon Hill | Noble Surfaces | Thermodynamics | Gallery | SNIC | BNSL | MC2 | Chalmers

	A Density Functional Theory for the Average Electron Energy (Racioppi, Lolur, Hyldgaard, and Rahm) Journal of Chemical Theory and Computation19, 799 (2023).
	Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces (Shukla, Jiao, Lee, Schröder, Neaton, and Hyldgaard) Physical Review X 12, 041003 (2022); Open Access.
	An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal-organic frameworks (Lee, Hyldgaard, and Neaton) Journal Chemical Physics 156, 154113 (2022); Open Access.
	Hard and soft materials: Putting consistent van der Waals density functional work (Frostenson, Granhed, Shukla, Olsson, Schröder, and Hyldgaard) IOP Electronic Structure 4, 014001 (2022); Open Access.
	vdW-DF-ahcx: a range-separated van der Waals density functional hybrid (Shukla, Jiao, Frostenson, and Hyldgaard) IOP Journal of Physics: Condensed Matter 34, 025902 (2022); Open Access.
	BaZrO3 stability under pressure: The role of nonlocal exchange and correlation (Granhed, Wahnström, and Hyldgaard) Physical Review B 101, 224105 (2020); Open Access.
	Filter function of graphene oxide: Trapping perfluorinated molecules (Barker, Fors, Lindgren, and Olesund, and Schröder) Journal of Chemical Physics 152, 024704 (2020); Open Access.
	Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation (Hyldgaard, Jiao, and Shukla) IOP Journal of Physics: Condensed Matter32, 393001 (2020); Open Access.
	Unraveling the Ground-State Structure of BaZrO3 by Neutron Scattering Experiments and First-Principle Calculations (Perrichon, Granhed, Romanelli, Piovano, Lindman, Hyldgaard, Wahnström, and Karlsson) Chemistry of Materials 32, 2824 (2020); Open Access.
	Extent of Fock mixing for a hybrid van der Waals density functional? (Jiao, Schröder ,and Hyldgaard) Journal of Chemical Physics 148, 194115 (2018); Open access.
	Signatures of van der Waals binding: a coupling-constant scaling analysis (Jiao, Schröder, and Hyldgaard) Physical Review B 97, 085115 (2018); Open access. Copyright (2017) by the American Physical Society.
	libvdwxc: A library for exchange-correlatrion functionals in the vdW-DF family (Hjort Larsen, Kuisma, Löfgren, Pouillon, Erhart, and Hyldgaard) IOP Modelling and Simulation in Materials Science and Engineering 25, 065004 (2017); Open access.
	Ab initio and classical atomistic modelling of slip and twin boundaries in crystalline orthorhombic polyethylene, (Olsson, Schröder, Hyldgaard, Kroon, Andreasson and Bergvall) Polymer 121, 234 (2017).
	Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals , (Gharaee, Erhart, and Hyldgaard) Physical Review B 95, 085147 (2017); Open access. Copyright (2017) by the American Physical Society.
	Assessment of two hybrid van der Waals density functionals for covalent and noncovalent binding of molecules , (Berland, Jiao, Lee, Rangel, Neaton, and Hyldgaard) Journal of Chemical Physics 146, 243106 (2017); Open access.
	Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene (Ericsson, Husmark, Mathiesen, Sepahvand, Borck, Gunnarsson, Lydmark, and Schröder) PLOS ONE 11, e0159168 (2016).
	Graphene oxide and adsorption of chloroform: A density functional study (Kuisma, Hansson, Lindberg, Gillberg, Idh, and Schröder) Journal of Chemical Physics 144, 184704 (2016).
	Microscopic origin of thermal conductivity reduction in disordered van der Waals solids (Erhart, Hyldgaard, and Lindroth) Chemistry of Materials 27, 2824 (2015).
	Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks (Thonhauser, Zuluaga, Arter, Berland, Schröder, and Hyldgaard) Physical Review Letter 115, 136402 (2015); Open access. Copyright (2015) by the American Physical Society.
	Interpretation of van der Waals density functionals (Berland, Schröder, and Hyldgaard) Physical Review B 90, 075148 (2014); Open access. Copyright (2014) by the American Physical Society.
	Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional (Berland and Hyldgaard) Physical Review B 89, 035412 (2014); Open access. Copyright (2014) by the American Physical Society.
	Analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene (Berland and Hyldgaard) Physical Review B 87, 205421 (2013); Open access. Copyright (2013) by the American Physical Society.
	Response of the Schockley surface-state to an external electrical field: A density-functional theory study of Cu(111) , (Berland, Einstein, Hyldgaard) Physical Review B 85, 035427 (2012). Copyright (2012) by the American Physical Society.
	Stacking and band structure of van der Waals bonded graphane multilayers , (Rohrer and Hyldgaard) Physical Review B 83, 165423 (2011). Copyright (2011) by the American Physical Society.
	Polarization-balanced design of AlN/GaN heterostructures: Applications to double-barrier structures , (Berland, Andersson, and Hyldgaard) Physical Review B 84, 245313 (2011). Copyright (2011) by the American Physical Society.
	A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding , (Berland, Chakarova-Käck, Cooper, Langreth, and Schröder) Journal of Physics:Condensed Matter 23, 135001 (2011).
	Do two-dimensional "Noble Gas Atoms" Produce Molecular Honeycombs at a Metal Surface, (Wyrick, Kim, Sun, Cheng, Lu, Zhu, Berland, Kim, Rotenberg, M. Luo, Hyldgaard, Einstein, Bartels) Nano Letters 11, 2944 (2011).
	Graphene Nanogab for Gate Tunable Quantum Coherent Single Molecule Electronics , (Bergvall, Berland, Hyldgaard, Kubatkin, and Löfwander) Physical Review B 84, 155451 (2011). Copyright (2011) by the American Physical Society.
	Evaluation of a density functional with account of van derWaals forces using experimental data of H2 physisorption on Cu(111) (Lee, Kelkkanen, Berland, Andersson, Langreth, Schröder, Lundqvist, and Hyldgaard) Physical Review B 84, 193408 (2011). Copyright (2011) by the American Physical Society.
	Ab initio thermodynamics of deposition growth: surface terminations of CVD titanium carbide and nitride, (Rohrer and Hyldgaard) Physical Review B 82, 045415 (2010). Copyright (2010) by American Physical Society.
	Ab initio structure modelling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina, (Rohrer, Ruberto, and Hyldgaard) Journal of Physics: Condensed Matter 22, 015004 (2010). Copyright (2010) by IoP. (Also supplementary materials at the JPCM website and as a direct copy).
	Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons, (Berland and Hyldgaard) Journal of Chemical Physics 132, 134705 (2010).
	Role of van der Waals bonding in the layered oxide V2O5: First-principles density-functional calculations, (Londero and Schröder) Physical Review B 82, 054116 (2010). Copyright (2010) by American Physical Society.
	Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111), (Berland, Einstein, and Hyldgaard) Physical Review B 80, 155431 (2009). Copyright (2009) by the American Physical Society.
	Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results, (Kleis, Schröder, and Hyldgaard) Physical Review B 77, 205422 (2008). Copyright (2008) by the American Physical Society.