A new model for atom–atom potentials

Cvetko, D.; Lausi, Andrea; Morgante, A.; Tommasini, F.; Cortona, Pietro; Dondi, M. G.

doi:10.1063/1.466505

Cited by 75 publications

(67 citation statements)

References 34 publications

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“…First, numerous theoretical studies suggest that, in order to compare with experimental or high-level ab initio calculations, a damping function must be used with the dispersion energy term. [28][29][30][31][32][33][34][35] The damping function, F v 6 , is employed to account for both exchange-dispersion and charge penetration effects, which predominate at short intermolecular separations. Additionally, as with EFP2-EFP2 dispersion, 6 the total EFP2-AI dispersion energy expansion in Eq.…”

Section: Lmo Formulation and Implementationmentioning

confidence: 99%

The dispersion interaction between quantum mechanics and effective fragment potential molecules

Smith

Ruedenberg²,

Gordon³

et al. 2012

The Journal of Chemical Physics

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A method for calculating the dispersion energy between molecules modeled with the general effective fragment potential (EFP2) method and those modeled using a full quantum mechanics (QM) method, e.g., Hartree-Fock (HF) or second-order perturbation theory, is presented. C 6 dispersion coefficients are calculated for pairs of orbitals using dynamic polarizabilities from the EFP2 portion, and dipole integrals and orbital energies from the QM portion of the system. Dividing by the sixth power of the distance between localized molecular orbital centroids yields the first term in the commonly employed London series expansion. A C 8 term is estimated from the C 6 term to achieve closer agreement with symmetry adapted perturbation theory values. Two damping functions for the dispersion energy are evaluated. By using terms that are already computed during an ordinary HF or EFP2 calculation, the new method enables accurate and extremely rapid evaluation of the dispersioninteraction between EFP2 and QM molecules. The dispersion interaction between quantum mechanics and effective fragment potential molecules Quentin A. Smith, 1 Klaus Ruedenberg, 1 Mark S. Gordon, 1,a) and Lyudmila V. Slipchenko 2,a) A method for calculating the dispersion energy between molecules modeled with the general effective fragment potential (EFP2) method and those modeled using a full quantum mechanics (QM) method, e.g., Hartree-Fock (HF) or second-order perturbation theory, is presented. C 6 dispersion coefficients are calculated for pairs of orbitals using dynamic polarizabilities from the EFP2 portion, and dipole integrals and orbital energies from the QM portion of the system. Dividing by the sixth power of the distance between localized molecular orbital centroids yields the first term in the commonly employed London series expansion. A C 8 term is estimated from the C 6 term to achieve closer agreement with symmetry adapted perturbation theory values. Two damping functions for the dispersion energy are evaluated. By using terms that are already computed during an ordinary HF or EFP2 calculation, the new method enables accurate and extremely rapid evaluation of the dispersion interaction between EFP2 and QM molecules.

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Section: Lmo Formulation and Implementationmentioning

confidence: 99%

The dispersion interaction between quantum mechanics and effective fragment potential molecules

Smith

Ruedenberg²,

Gordon³

et al. 2012

The Journal of Chemical Physics

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“…S-state atoms). The dopant-helium two-body interaction enters the functional as V external , and in the case of noble gas atoms, has the form established by Cacheiro et al 16 for neon and argon, and by Cvetko et al 17 for xenon (Eqs. 18 and 20, respectively).…”

Section: B Droplets With Noble Gas Dopantsmentioning

confidence: 99%

“…20 is not necessarily the same as in Eqs. 18 and 19; the reader is directed to the works of Cacheiro et al 16 and Cvetko et al 17 for the specific values of the parameters in these equations.…”

Section: Near−hementioning

confidence: 99%

Energetics of pure and doped helium droplets - application to interpreting pick-up experiments

Dutra

Hinde

2017

AIP Advances

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We use helium density functional theory to calculate the energies of spherically symmetric 4He helium droplets both with and without heteroatom dopants. Self-consistent calculations using an imaginary time propagation method are used to compute structural and energetic properties of these droplets ranging in size from 50 to 9500 atoms. Particular attention is given to the solvation energies of the resident dopant atoms, as these values play an important role in experimental superfluid helium calorimetry techniques. We also suggest a method of predicting new droplet size distributions following dopant pickup using the chemical potential values obtained from our calculations.

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“…1 and 2 had been based, we have performed a coupled channel calculation 19 (CC) of the diffraction intensities for helium atom scattering from Xe/Gr(0001) surface 16 using the realistic He-target potentials known from the literature. We treat the target as static and construct the total He-Xe/Gr(0001) potential as a sum of the pairwise He-Xe interactions known from the gas phase 20 and the long range interaction of He with the graphite substrate 15,17 . This potential is very similar to the one used by Hutson and Schwartz 17 , and the very small differences are due to the fact that the He-Xe gas-phase potential we use is the one suggested by Cvetko et al 20 , whereas Hutson and Schwartz 17 used a slightly different gas-phase He-Xe potential.…”

mentioning

confidence: 99%

“…We treat the target as static and construct the total He-Xe/Gr(0001) potential as a sum of the pairwise He-Xe interactions known from the gas phase 20 and the long range interaction of He with the graphite substrate 15,17 . This potential is very similar to the one used by Hutson and Schwartz 17 , and the very small differences are due to the fact that the He-Xe gas-phase potential we use is the one suggested by Cvetko et al 20 , whereas Hutson and Schwartz 17 used a slightly different gas-phase He-Xe potential. The obtained total potential gives rise to the equipotential surface at 64 meV which exhibits the peak-to-peak corrugation amplitudes χ 1 = 0.74Å and χ 2 = 0.96Å in the two high symmetry directions along the surface (see inset in Fig.…”

mentioning

confidence: 99%

Diffraction of He atoms from Xe monolayer adsorbed on the graphite (0 0 0 1) revisited: the importance of multiple scattering processes

Šiber

Gumhalter

2003

Surface Science

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We comment and discuss the findings and conclusions of a recent theoretical study of the diffraction of He atoms from a monolayer of Xe atoms adsorbed on the graphite (0001) surface [Khokonov et al., Surf. Sci. 496(2002)L13]. By revisiting the problem we demonstrate that all main conclusions of Khokonov et al. that pertain to the studied system are at variance with the available experimental and theoretical evidence and the results of multiple scattering calculations presented in this comment.

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A new model for atom–atom potentials

Cited by 75 publications

References 34 publications

The dispersion interaction between quantum mechanics and effective fragment potential molecules

The dispersion interaction between quantum mechanics and effective fragment potential molecules

Energetics of pure and doped helium droplets - application to interpreting pick-up experiments

Diffraction of He atoms from Xe monolayer adsorbed on the graphite (0 0 0 1) revisited: the importance of multiple scattering processes

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