Evaluation of van der Waals density functionals for layered materials

Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions

(2018) Julien Claudot et al.   JOURNAL OF CHEMICAL PHYSICS

Computational methods for 2D materials: discovery, property characterization, and application design

(2017) J T Paul et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations

(2016) Tim Gould et al.   Journal of Chemical Theory and Computation

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table

(2016) Tim Gould et al.   Journal of Chemical Theory and Computation

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

(2016) Tomáš Bučko et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale

(2016) Alberto Ambrosetti et al.   SCIENCE

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

(2016) Haowei Peng et al.   Physical Review X

Beyond pairwise additivity in London dispersion interactions

(2014) John F. Dobson   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

(2014) P. Ganesh et al.   Journal of Chemical Theory and Computation

Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenidesMoS2,MoSe2,WS2, andWSe2

(2014) Jiangang He et al.   PHYSICAL REVIEW B

How Many-Body Effects Modify the van der Waals Interaction between Graphene Sheets

(2014) John F. Dobson et al.   Physical Review X

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

Stacking in Bulk and Bilayer Hexagonal Boron Nitride

(2013) Gabriel Constantinescu et al.   PHYSICAL REVIEW LETTERS

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Are we van der Waals ready?

(2012) T Björkman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

A generalized-gradient approximation exchange hole model for dispersion coefficients

(2011) Stephan N. Steinmann et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Adhesion and electronic structure of graphene on hexagonal boron nitride substrates

(2011) B. Sachs et al.   PHYSICAL REVIEW B

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

(2010) S. Lebègue et al.   PHYSICAL REVIEW LETTERS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nature and Strength of Interlayer Binding in Graphite

(2009) Leonardo Spanu et al.   PHYSICAL REVIEW LETTERS

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl 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