Journal ArticleDOI
H 2 O hydrogen bonding in density-functional theory
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In this paper, the sublimation energy, lattice constants, and bulk modulus of a periodic model of the common phase of ice, Ih, vary dramatically when calculated with several commonly employed approximations to the electron exchange-correlation energy functional.Abstract:
The sublimation energy, lattice constants, and bulk modulus of a periodic model of the common phase of ice, Ih, vary dramatically when calculated with several commonly employed approximations to the electron exchange-correlation energy functional. Several gradient-corrected functionals give accurate descriptions of this hydrogen-bonded material.read more
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Journal ArticleDOI
More accurate generalized gradient approximation for solids
Zhigang Wu,Ronald E. Cohen +1 more
TL;DR: In this article, a non-empirical density functional generalized gradient approximation (GGA) was proposed for lattice constants, crystal structures, and metal surface energies, which is based on a diffuse radial cutoff for the exchange hole in real space, and the analytic gradient expansion of the exchange energy for small gradients.
Journal ArticleDOI
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
TL;DR: In this article, the influence of a simple semi-empirical van der Waals (vdW) correction on the description of dispersive, covalent, and ionic bonds within density functional theory is studied.
Journal ArticleDOI
Water adsorption and the wetting of metal surfaces
Andrew Hodgson,Sam Haq +1 more
TL;DR: Water adsorption at metal surfaces is governed by a subtle balance between water-water hydrogen bonding and water-metal interactions, which together determine the stability of the water structures formed as discussed by the authors.
Journal ArticleDOI
Molecular and solid‐state tests of density functional approximations: LSD, GGAs, and meta‐GGAs
TL;DR: In this paper, the results from numerical tests of nine approximate exchange correlation energy functionals are reported for various systems, including atoms, molecules, surfaces, and bulk solids, for both small and extended systems, with the best performance achieved by a meta-GGA which recovers the correct gradient expansion.
Journal ArticleDOI
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
TL;DR: In this paper, a series of 20 ps ab initio molecular dynamics simulations of water at ambient density and temperatures ranging from 300 to 450 K are presented, where Car-Parrinello (CP) and Born-Oppenheimer (BO) molecular dynamics techniques are compared for systems containing 54 and 64 water molecules.
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