Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory

Abstract

Recently, the quantum harmonic oscillator model has been combined with maximally localized Wannier functions to account for long-range dispersion interactions in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013, 139, 054106). Here, we present a new, improved set of values for the three parameters involved in this scheme. To test the new parameter set we have computed the potential energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers interacting within different configurations, and a water molecule physisorbed on pristine graphene. While the original set of parameters generally overestimates the interaction energies and underestimates the equilibrium distances, the new parameterization substantially improves the agreement with experimental and theoretical reference values.

Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2

“…Such strategy has rapidly acquired an extended record of reliability for several test cases. 41,51,52 In the FPMD approach, a fictitious electron mass of 2000 a.u. (i.e.…”

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

“…The superior efficiency of this method originates from the fact that only one preconditioned gradient computation is necessary per AIMD step. In fact, a gain in efficiency between one to two orders of magnitude has been observed for a large variety of different systems ranging from molecules and solids [238][239][240][241][242][243][244][245], including phase-change materials [246][247][248][249][250][251][252], over aqueous systems [253][254][255][256][257][258][259][260][261], to complex interfaces [262][263][264][265][266][267][268].…”