Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules

libvdwxc: a library for exchange–correlation functionals in the vdW-DF family

(2017) Ask Hjorth Larsen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids

(2015) Paul Erhart et al.   CHEMISTRY OF MATERIALS

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks

(2015) T. Thonhauser et al.   PHYSICAL REVIEW LETTERS

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

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

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

(2014) Kristian Berland et al.   JOURNAL OF CHEMICAL PHYSICS

Testing several recent van der Waals density functionals for layered structures

(2014) Torbjörn Björkman   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

First-principles study of van der Waals interactions in MoS2and MoO3

(2014) H Peelaers et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Interpretation of van der Waals density functionals

(2014) Per Hyldgaard et al.   PHYSICAL REVIEW B

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Analysis of van der Waals density functional components: Binding and corrugation of benzene and C60on boron nitride and graphene

(2013) Kristian Berland et al.   PHYSICAL REVIEW B

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Desorption of n-alkanes from graphene: a van der Waals density functional study

(2012) Elisa Londero et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding

(2011) Kristian Berland et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Structure and binding in crystals of cagelike molecules: Hexamine and platonic hydrocarbons

(2010) Kristian Berland et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The role of polymorphism in organic thin films: oligoacenes investigated from first principles

(2009) Claudia Ambrosch-Draxl et al.   NEW JOURNAL OF PHYSICS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS