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

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

(2014) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

How important is self-consistency for the dDsC density dependent dispersion correction?

(2014) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio 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

The role of van der Waals forces in the performance of molecular diodes

(2013) Nisachol Nerngchamnong et al.   Nature Nanotechnology

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

(2013) Wei Liu et al.   NEW JOURNAL OF PHYSICS

Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)

(2013) C. Bürker et al.   PHYSICAL REVIEW B

Self-consistentGW: All-electron implementation with localized basis functions

(2013) Fabio Caruso et al.   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

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A generalized-gradient approximation exchange hole model for dispersion coefficients

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

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

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

Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface

(2010) M. Mura et al.   PHYSICAL CHEMISTRY 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

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

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS