Calculating dispersion interactions using maximally localized Wannier functions

Automated quantum conductance calculations using maximally-localised Wannier functions

(2011) Matthew Shelley et al.   COMPUTER PHYSICS COMMUNICATIONS

DFT Investigation of Oligothiophenes on a Si(001) Surface

(2010) Francesca Costanzo et al.   Journal of Physical Chemistry C

Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters

(2009) Pier Luigi Silvestrelli   CHEMICAL PHYSICS LETTERS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Van der Waals interactions at surfaces by density functional theory using Wannier functions

(2009) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory

(2009) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

van der Waals Interactions in Density Functional Theory Using Wannier Functions

(2009) Pier Luigi Silvestrelli   JOURNAL OF PHYSICAL CHEMISTRY A

van der Waals Effects in Interfacial Water on the Cl- and H-Terminated Si(111) Surfaces

(2009) Pier Luigi Silvestrelli et al.   Journal of Physical Chemistry C

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

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

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS