Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals

uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding

(2020) Minho Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions

(2018) Jan Hermann et al.   Journal of Chemical Theory and Computation

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

(2018) Guo-Xu Zhang et al.   NEW JOURNAL OF PHYSICS

Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

(2018) Dmitry V. Fedorov et al.   PHYSICAL REVIEW LETTERS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

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

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Beyond pairwise additivity in London dispersion interactions

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

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

(2014) J. Yang et al.   SCIENCE

Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions

(2013) Pier Luigi Silvestrelli   JOURNAL OF CHEMICAL PHYSICS

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

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

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

van der Waals density functional for solids

(2012) Torbjörn Björkman   PHYSICAL REVIEW B

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

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

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Nonlocal van der Waals density functional: The simpler the better

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

Local response dispersion method. II. Generalized multicenter interactions

(2010) Takeshi Sato 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

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu 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

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS