Bengt Lundqvist

Professor emeritus vid Chalmers tekniska högskola, Fysik

Visar 69 publikationer

2017

The vdW-DF Family of Non-Local Exchange-Correlation Functionals

Elsebeth Schröder, Valentino R Cooper, Kristian Berland et al
Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications, p. Chapter 8-
Kapitel i bok
2015

van der Waals forces in density functional theory: a review of the vdW-DF method

Kristian Berland, Valentino R Cooper, Kyuho Lee et al
Reports on Progress in Physics. Vol. 78 (6), p. 066501-
Artikel i vetenskaplig tidskrift
2014

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

Kristian Berland, Calvin A. Arter, Valentino R Cooper et al
Journal of Chemical Physics. Vol. 140 (18), p. 18A539 -
Artikel i vetenskaplig tidskrift
2012

Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces

Kyuho Lee, Kristian Berland, Mina Yoon et al
Journal of Physics Condensed Matter. Vol. 24 (42), p. artikel nr 424213-
Artikel i vetenskaplig tidskrift
2011

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

A. Mogelhoj, A. K. Kelkkanen, K. T. Wikfedt et al
Journal of Physical Chemistry B. Vol. 115 (48), p. 14149-14160
Artikel i vetenskaplig tidskrift
2011

Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)

Kuyho Lee, André Kelkkanen, Kristian Berland et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 84, p. 193408-
Artikel i vetenskaplig tidskrift
2011

van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility

A.K. Kelkkanen, Bengt Lundqvist, J.K. Nørskov
Physical Review B - Condensed Matter and Materials Physics. Vol. 83 (11)
Artikel i vetenskaplig tidskrift
2010

Higher-accuracy van der Waals density functional

K. Lee, E. D. Murray, L. Z. Kong et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 82 (8)
Artikel i vetenskaplig tidskrift
2010

Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

Aleksandra Vojvodic, Carlo Ruberto, Bengt Lundqvist
Journal of Physics Condensed Matter. Vol. 22 (37)
Artikel i vetenskaplig tidskrift
2010

RPBE-vdW Description of Benzene Adsorption on Au(111)

J Wellendorff, A Kelkkanen, J J Mortensen et al
Topics in Catalysis. Vol. 53 (5-6), p. 378-
Artikel i vetenskaplig tidskrift
2010

Comment on "Nonlocal Van Der Waals Density Functional Made Simple”

D. C. Langreth, Bengt Lundqvist
Physical Review Letters. Vol. 104 (9)
Artikel i vetenskaplig tidskrift
2009

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto et al
Physical Review Letters. Vol. 103 (14), p. 146103-
Artikel i vetenskaplig tidskrift
2009

Density functional for van der Waals forces accounts for hydrogen bond benchmark set of water hexamers

AK Kelkkanen, Bengt Lundqvist, Jens K. Norskov
Journal of Chemical Physics. Vol. 131 (4), p. 046102-
Artikel i vetenskaplig tidskrift
2009

Density functional study of the adsorbtion and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2

PG Moses, J. J. Mortensen, Bengt Lundqvist et al
Journal of Chemical Physics. Vol. 130 (10), p. 104709-
Artikel i vetenskaplig tidskrift
2009

Electron Transfer and Nonadiabaticity

Bengt Lundqvist, Anders Hellman, Igor Zoric
Kapitel i bok
2009

Stacking Interactions and DNA Intercalation

S Li, VR Cooper, Timo Thonhauser et al
Journal of Physical Chemistry B. Vol. 113 (32), p. 11166-
Artikel i vetenskaplig tidskrift
2009

A density functional for sparse matter

D. C. Langreth, Bengt Lundqvist, Svetla Chakarova Käck et al
Journal of Physics Condensed Matter. Vol. 21 (8), p. 084203-
Artikel i vetenskaplig tidskrift
2008

Stacking Interactions and the Twist of DNA

V.R. Cooper, Timo Thonhauser, Aaron Puzder et al
Journal of the American Chemical Society. Vol. 130, p. 1304-
Artikel i vetenskaplig tidskrift
2008

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

K Johnston, Jesper Kleis, Bengt Lundqvist
Phys. Rev. B. Vol. 77, p. 121404-
Artikel i vetenskaplig tidskrift
2008

Chapter 10 Electron Transfer and Nonadiabaticity

Bengt Lundqvist, Anders Hellman, Igor Zoric
Handbook of Surface Science. Vol. 3, p. 429-524
Artikel i vetenskaplig tidskrift
2008

Understanding Heterogeneous Catalysis from the Fundamentals

T. Bligaard, Jens K. Norskov, Bengt Lundqvist
Handbook of Surface Science. Vol. 3, p. 269-340
Artikel i vetenskaplig tidskrift
2007

Nature of adsorption on TiC(111) investigated with density-functional calculations

Carlo Ruberto, Bengt Lundqvist
Physical Review B - Condensed Matter and Materials Physics. Vol. 75 (23), p. 31-
Artikel i vetenskaplig tidskrift
2007

Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

Jesper Kleis, Bengt Lundqvist, David C. Langreth et al
Physical Review B. Vol. 76 (10), p. 100201(R)-
Artikel i vetenskaplig tidskrift
2007

Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces

Carlo Ruberto, Aleksandra Vojvodic, Bengt Lundqvist
Solid State Communications. Vol. 141, p. 48-52
Artikel i vetenskaplig tidskrift
2006

Nature of Chemisorption on Titanium Carbide and Nitride

Carlo Ruberto, Aleksandra Vojvodic, Bengt Lundqvist
Surface Science. Vol. 600, p. 1612-
Artikel i vetenskaplig tidskrift
2006

Comment on "Attracted by Long-Range Electron Correlation: Adenine on Graphite"

Svetla Chakarova Käck, Elsebeth Schröder, Bengt Lundqvist et al
Rapport
2006

Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

Svetla Chakarova Käck, Elsebeth Schröder, Bengt Lundqvist et al
Physical Review Letters. Vol. 96 (14), p. 146107-
Artikel i vetenskaplig tidskrift
2006

Nature of Bond between SiC and Graphite

Eleni Ziambaras, Carlo Ruberto, Bengt Lundqvist et al
Rapport
2006

Non-adiabatic Effects in Initial Sticking

Anders Hellman, Igor Zoric, Bengt Lundqvist
Focus on Surface Science Research, p. 1-38
Kapitel i bok
2006

First-principles determination of the polyethylene crystal structure

Jesper Kleis, Bengt Lundqvist, David C. Langreth et al
Preprint
2006

Adsorption of phenol on graphite(0001) and α-Al2O3(0001): Nature of van der Waals bonds from first-principles calculations

Svetla Chakarova Käck, Øyvind Borck, Elsebeth Schröder et al
Physical Review B. Vol. 74, p. 155402-
Artikel i vetenskaplig tidskrift
2006

Trends in Atomic Adsorption on Titanium Carbide and Nitride

Aleksandra Vojvodic, Carlo Ruberto, Bengt Lundqvist
Surface Science. Vol. 600, p. 3619-3623
Artikel i vetenskaplig tidskrift
2005

Non-adiabatic Effects in Initial Sticking

Anders Hellman, Igor Zoric, Bengt Lundqvist
Bok
2005

Van der Waals Density Functional Theory with Applications

D. C. Langreth, Max Dion, Henrik Rydberg et al
International Journal of Quantum Chemistry. Vol. 101 (5), p. 599-
Artikel i vetenskaplig tidskrift
2005

NO oxidation properties of Pt(111) revealed by ab initio kinetic simulations

Bengt Lundqvist
Physical Review B. Vol. 71, p. 115406-
Artikel i vetenskaplig tidskrift
2005

Van der Waals density functional for general geometries (vol 92, art no 246401, 2004)

M. Dion, Henrik Rydberg, Elsebeth Schröder et al
PHYSICAL REVIEW LETTERS. Vol. 95, p. 109902-
Artikel i vetenskaplig tidskrift
2005

One-dimensional electron systems for anchoring growth of carbon nanostructures

Per Hyldgaard, Niclas Jacobson, Carlo Ruberto et al
Computational Materials Science. Vol. 33, p. 356-
Artikel i vetenskaplig tidskrift
2004

Van der Waals Density Functional for General Geometries

Max Dion, Henrik Rydberg, Elsebeth Schröder et al
Phys. Rev. Lett.. Vol. 92, p. 246401-
Artikel i vetenskaplig tidskrift
2003

Initial sticking of O2 modeled by nonadiabatic charge transfer

Anders Hellman, Behrooz Razaznejad, Y. Yourdshahyan et al
Surf. Sci.. Vol. 532-535, p. 126-
Artikel i vetenskaplig tidskrift
2003

Hard numbers on soft matter

Henrik Rydberg, Niclas Jacobson, Per Hyldgaard et al
SURFACE SCIENCE. Vol. 532, p. 606-
Artikel i vetenskaplig tidskrift
2003

Surface properties of metastable alumina: A comparative study of κ- and α-Al2O3

Carlo Ruberto, Yashar Yourdshahyan, Bengt Lundqvist
Physical Review B. Vol. 67, p. 195412-
Artikel i vetenskaplig tidskrift
2003

Self-Organized One-Dimensional Electron Systems on a Low-Symmetry Oxide Surface

Behrooz Razaznejad, Carlo Ruberto, Per Hyldgaard et al
Physical Review Letters. Vol. 90 (23), p. 236803-
Artikel i vetenskaplig tidskrift
2003

Van der Waals Density Functional for Layered Structures

Henrik Rydberg, Max Dion, Niclas Jacobson et al
Phys. Rev. Lett.. Vol. 91, p. 126402-
Artikel i vetenskaplig tidskrift
2002

Stability of a Flexible Polar Ionic Crystal Surface: Metastable Alumina and One-Dimensional Surface Metallicity

Carlo Ruberto, Yashar Yourdshahyan, Bengt Lundqvist
Physical Review Letters. Vol. 88 (22), p. 226101-
Artikel i vetenskaplig tidskrift
2002

Dissociative adsorption of NO upon Al(111): Orientation dependent charge transfer and chemisorption reaction dynamics

A.J. Komrowski, K. Ternow, Behrooz Razaznejad et al
JOURNAL OF CHEMICAL PHYSICS. Vol. 117, p. 8185-
Artikel i vetenskaplig tidskrift
2002

Stability of oxygen adsorption sites and ultrathin aluminum oxide films on Al(111)

A. Kiejna, Bengt Lundqvist
SURFACE SCIENCE. Vol. 504, p. 1-
Artikel i vetenskaplig tidskrift
2002

Bridging between micro- and macroscales of materials by mesoscopic models

Bengt Lundqvist, Alexander Bogicevic, Sergey V. Dudiy et al
COMPUTATIONAL MATERIALS SCIENCE. Vol. 24, p. 1-
Artikel i vetenskaplig tidskrift
2002

Adiabatic potential-energy surfaces for oxygen on Al(111)

Yashar Yourdshahyan, Behrooz Razaznejad, Bengt Lundqvist
PHYSICAL REVIEW B. Vol. 65, p. 075416-
Artikel i vetenskaplig tidskrift
2002

Transport in robust fullerene-tube heterostructure transistor

Per Hyldgaard, Bengt Lundqvist
MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS. Vol. 19, p. 445-
Artikel i vetenskaplig tidskrift
2002

Quantum origin of the oxygen storage capability of ceria

N.V. Skorodumova, Sergei Simak, Bengt Lundqvist et al
PHYSICAL REVIEW LETTERS. Vol. 89, p. 166601-
Artikel i vetenskaplig tidskrift
2002

Bridging between micro- and macroscales of materials by mesoscopic models

Bengt Lundqvist, Alexander Bogicevic, Sergey V. Dudiy et al
Computational Materials Science. Vol. 24, p. 1-
Artikel i vetenskaplig tidskrift
2002

Hydrogen dynamics in magnesium and graphite

Niclas Jacobson, Bengt Tegner, Elsebeth Schröder et al
Computational Materials Science. Vol. 24, p. 273-277
Artikel i vetenskaplig tidskrift
2001

First-principles study of surface and subsurface O structures at Al(111)

A. Kiejna, Bengt Lundqvist
PHYSICAL REVIEW B. Vol. 63 (085405)
Artikel i vetenskaplig tidskrift
2001

Density-functional calculation of van der Waals forces for free-electron-like surfaces

Erika Hult, Per Hyldgaard, J. Rossmeisl et al
PHYSICAL REVIEW B. Vol. 64 (19)
Artikel i vetenskaplig tidskrift
2001

First-principles density-functional study of metal-carbonitride interface adhesion: Co/TiC(001) and Co/TiN(001)

S.V. Dudiy, Bengt Lundqvist
PHYSICAL REVIEW B. Vol. 64, p. 045403-
Artikel i vetenskaplig tidskrift
2001

First-principles study of surface and subsurface O structures at Al(111) (vol B 63, art. no. 085405, 2001)

A. Kiejna, Bengt Lundqvist
PHYSICAL REVIEW B. Vol. 64, p. 049901-
Artikel i vetenskaplig tidskrift
2001

Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles

N.V. Skorodumova, R. Ahuja, Sergei Simak et al
PHYSICAL REVIEW B. Vol. 64, p. 115108-
Artikel i vetenskaplig tidskrift
2001

Density-functional bridge between surfaces and interfaces

Bengt Lundqvist, Alexander Bogicevic, Karin M. Carling et al
Surface Science. Vol. 493, p. 253-270
Artikel i vetenskaplig tidskrift
2001

Neglected adsorbate interactions behind diffusion prefactor anomalies on metals

Staffan Ovesson, Alexander Bogicevic, Göran Wahnström et al
PHYSICAL REVIEW B. Vol. 64, p. 125423-
Artikel i vetenskaplig tidskrift
2001

Adiabatic potential-energy surface of O-2/Al(111): rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction

Yashar Yourdshahyan, Behrooz Razaznejad, Bengt Lundqvist
SOLID STATE COMMUNICATIONS. Vol. 117, p. 531-
Artikel i vetenskaplig tidskrift
2001

Dissipative quantum dynamics in 2D: Anisotropic dissipation and selective bond breaking in surface photochemistry

Shiwu Gao, Johan Strömquist, Bengt Lundqvist
Physical Review Letters. Vol. 86, p. 1805-
Artikel i vetenskaplig tidskrift
1999

Theoretical Structure Determination of a Complex Material: κ-Al2O3

Yashar Yourdshahyan, Carlo Ruberto, Mats Halvarsson et al
Journal of the American Ceramic Society. Vol. 82 (6), p. 1365-80
Artikel i vetenskaplig tidskrift
1997

First-principles calculations on the atomic and electronic structure of kappa-Al2O3

Yashar Yourdshahyan, Carlo Ruberto, Lennart Bengtsson et al
Physical Review B. Vol. 56, p. 8553-
Artikel i vetenskaplig tidskrift
1996

Ballistic motion and abstraction in dimer dissociation at surfaces: Cl-2 on K

Johan Strömquist, Lars Hellberg, Bengt Herbert Kasemo et al
Surface Science. Vol. 352 (435-441), p. 7-
Artikel i vetenskaplig tidskrift
1995

ELECTRON-TRANSFER PATHWAYS IN DYNAMIC PROCESSES - CL-2 ON K

Lars Hellberg, Johan Strömquist, Bengt Herbert Kasemo et al
Physical Review Letters. Vol. 74 (4742-4745), p. 4-
Artikel i vetenskaplig tidskrift
1969

Spectra of interacting electrons in metals

Bengt Lundqvist
Doktorsavhandling

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