van der Waals Interactions in Density-Functional Theory

Andersson, Ylva; Langreth, David C.; Lundqvist, Bengt I.

doi:10.1103/physrevlett.76.102

Cited by 496 publications

(494 citation statements)

References 24 publications

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“…To obtain a tractable nonlocal dispersion functional, Dobson and Dinite (DD) [22] made local density approximations to the ZK response functions. DD's non-local correlation functional was obtained independently [23] by modifying the effective density defined in the earlier work of Rapcewicz and Ashcroft [24].…”

Section: Introductionmentioning

confidence: 99%

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Chai

Head‐Gordon

2008

Phys. Chem. Chem. Phys.

11,309

109

8,450

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We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functionals [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] to include empirical atom-atom dispersion corrections. The resulting functional, ωB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, ωB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics, it performs noticeably better. Relative to our previous functionals, such as ωB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

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Section: Introductionmentioning

confidence: 99%

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Chai

Head‐Gordon

2008

Phys. Chem. Chem. Phys.

11,309

109

8,450

View full text Add to dashboard Cite

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“…where d kl = N. Setting ω = 0 in (14) shows that the static polarizability α(0) is dominated by the lowest energy transitions provided the dipole factor d kl is sufficiently large (which has been confirmed for many atoms and ions 28 ). α(0) is consequently more susceptible to errors in the energy difference than α(iω > 0).…”

Section: Corrected Tddft Calculationsmentioning

confidence: 99%

C₆ Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table

Gould

Bučko

2016

J. Chem. Theory Comput.

134

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Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1−6 of the periodic table. These are then integrated over frequency to produce C 6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C 6,XY ∝ [α X (0)α Y (0)] 0.73 , is found between C 6 coefficients and static polarizabilities α(0). The relationship C 6,XY = 2C 6,X C 6,Y /[(α X /α Y )C 6,Y + (α Y /α X )C 6,X ] is tested and found to work well (<5% errors) in ∼80% of the cases, but can break down badly (>30% errors) in a small fraction of cases.

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“…These coefficients are obtained from the MLWFs using the expression proposed by Andersson et al 119 for the longrange interaction between two separated fragments. One can then obtain the dispersion interaction between a pair of atoms as the averaged sum over pairs of MLWFs (for k, l from different sites) 107 .…”

Section: Beyond Force-matching: Direct Calculation Of Parametersmentioning

confidence: 99%

Including many-body effects in models for ionic liquids

Salanne¹,

Rotenberg²,

Jahn³

et al. 2012

Theor Chem Acc

127

118

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Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here we present two models: The first one only includes dipole polarization effect, while the second also accounts for quadrupole polarization as well as the effects of compression and deformation of an ion by its immediate coordination environment. All the parameters involved in these models are extracted from first-principles density functional theory calculations. This step is routinely done through an extended force-matching procedure, which has proven to be very succesfull for molten oxides and molten fluorides. Recent developments based on the use of localized orbitals can be used to complement the force-matching procedure by allowing for the direct calculations of several parameters such as the individual polarizabilities.

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van der Waals Interactions in Density-Functional Theory

Cited by 496 publications

References 24 publications

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

C₆ Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table

Including many-body effects in models for ionic liquids

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van der Waals Interactions in Density-Functional Theory

Cited by 496 publications

References 24 publications

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table

Including many-body effects in models for ionic liquids

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Product

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C₆ Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table