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

2016 ◽  
Vol 116 (15) ◽  
pp. 1160-1165 ◽  
Author(s):  
Pouya Partovi-Azar ◽  
Matthias Berg ◽  
Simone Sanna ◽  
Thomas D. Kühne
Keyword(s):  
Density Functional Theory ◽  
Harmonic Oscillator ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Oscillator Model ◽  
Quantum Harmonic Oscillator ◽  
Functional Theory ◽  
Wannier Functions ◽  
Harmonic Oscillator Model

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

2009 ◽  
Vol 130 (7) ◽  
pp. 074702 ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Karima Benyahia ◽  
Sonja Grubisiĉ ◽  
Francesco Ancilotto ◽  
Flavio Toigo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Wannier Functions

scholarly journals Inclusion of Van der Waals Interactions in DFT using Wannier Functions without empirical parameters

2020 ◽  
Vol 230 ◽  
pp. 00010
Author(s):  
Pier Luigi Silvestrelli ◽  
Alberto Ambrosetti
Keyword(s):  
Density Functional Theory ◽  
Significant Role ◽  
Short Range ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Wannier Functions ◽  
Systematic Improvement ◽  
Exchange Repulsion

We describe a method for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the previous DFT/vdW-WF2 version, in the present DFT/vdW-WF2-x approach, the empirical, short-range, damping function is replaced by an estimate of the Pauli exchange repulsion, also obtained by the MLWFs properties. Applications to systems contained in the popular S22 molecular database and to the case of adsorption of Ar on graphite, and Xe and water on graphene, indicate that the new method, besides being more physically founded, also leads to a systematic improvement in the description of systems where vdW interactions play a significant role.

ADSORPTION OF THIOPHENE ON N-DOPED TiO2/MoS2 NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY

2018 ◽  
Vol 25 (01) ◽  
pp. 1850038
Author(s):  
AMIRALI ABBASI ◽  
JABER JAHANBIN SARDROODI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Titanium Atom ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Potential Applicability ◽  
Thiophene Molecule

Comparison of structural and electronic properties between pristine and N-doped titanium dioxide-(TiO2)/molybdenum disulfide (MoS2) nanocomposites and their effects on the adsorption of thiophene molecule were performed using density functional theory calculations. To correctly estimate the adsorption energies, the van der Waals interactions were taken into account in the calculations. On the TiO2/MoS2 nanocomposite, thiophene molecule tends to be strongly adsorbed by its sulfur atom. The five-fold coordinated titanium atom of TiO2 was found to be an active binding site for thiophene adsorption. The results suggest that the thiophene molecule has not any mutual interaction with MoS2 nanosheet. The electronic structures of the complex systems are discussed in terms of the density of states and molecular orbitals of the thiophene molecules adsorbed to the TiO2/MoS2 nanocomposites. It was also found that the doping of nitrogen atom is conductive to the interaction of thiophene with nanocomposite. Thus, it can be concluded that the interaction of thiophene with N-doped TiO2/MoS2 nanocomposite is more energetically favorable than the interaction with undoped nanocomposite. The sensing capability of TiO2/MoS2 toward thiophene detection was greatly increased upon nitrogen doping. These processes ultimately lead to the strong adsorption of thiophene on the N-doped TiO2/MoS2 nanocomposites, indicating potential applicability of these nanocomposites as novel gas sensors.

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