Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Kooi, Derk P.; Gori‐Giorgi, Paola

doi:10.1007/s00214-018-2354-5

Cited by 17 publications

(31 citation statements)

References 57 publications

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“…When ω → 0, mISI is the most accurate method being in good agreement with the ISI method computed with exact W ∞ and W ∞ ′ . 62 On the other hand, the original ISI, which uses the PC model, gives quite large errors of about 30%, but still much better than GL2, which fails badly, with an error of about 120%. Note that when ω → 0, the density varies rapidly almost everywhere such that the reduced density gradient s is large, and the gradient expansion of the PC model cannot describe this regime.…”

Section: Resultsmentioning

confidence: 98%

“… Relative error on correlation energies of harmonium atoms for various values of ω. The black dots (denoted with ISI-Exact) show the results of the ISI method computed with exact W ∞ and W ∞ ′ , taken from ref ( 62 ). …”

Section: Resultsmentioning

confidence: 99%

“…Moreover, correlation energy densities have been constructed from local interpolations along the adiabatic connection curve. 57 , 62 , 63 , 65 − 67 …”

Section: Introductionmentioning

confidence: 99%

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Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations

Śmiga

Constantin

2020

J. Chem. Theory Comput.

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The modified point charge plus continuum (mPC) model [ Constantin L. A. Constantin L. A. 085117 Phys. Rev. B 2019 99 ] solves the important failures of the original counterpart, namely, the divergences when the reduced gradient of the density is large, such as in the tail of the density and in quasi-dimensional density regimes. The mPC allows us to define a modified interaction-strength interpolation (mISI) method inheriting these good features, which are important steps toward the full self-consistent treatment. Here, we provide an assessment of mISI for molecular systems ( i.e ., considering thermochemistry properties, correlation energies, vertical ionization potentials, and several noncovalent interactions), harmonium atoms, and functional derivatives in the strong-interaction limit. For all our tests, mISI provides a systematic improvement over the original ISI method. Semilocal approximations of the second-order Görling–Levy (GL2) perturbation theory are also considered in the mISI method, showing considerable worsening of the results. Possible further development of mISI is briefly discussed.

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Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

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Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations

Śmiga

Constantin

2020

J. Chem. Theory Comput.

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“…This interpolation form has been used extensively in the literature. 23,24,28,48,49 We should immediately remark that W SPL c,λ is always convex, and as such cannot provide a good model for the HF adiabatic connection of a given system. However, as most often in chemistry, we are interested here in interaction energies.…”

Section: Practical Predictor For the Accuracy Of The Mp2 Theory When ...mentioning

confidence: 99%

MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

Vuckovic

Fabiano

Gori‐Giorgi

et al. 2020

J. Chem. Theory Comput.

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“…For example, another definition for this quantity, due to Baerends and coworkers, is given in terms of the conditional amplitudes, [88][89][90] and this definition has been carefully analyzed in a series of papers. [91][92][93][94][95][96] Despite the lack of the definition uniqueness of the kinetic correlation energy density, we stay gauge consistent, in the sense that all energy density components throughout this work arise from the definition of w λ (r) of eq 4. Even the SPL1 interpolated t hole c (r) preserves this gauge consistency, as all interpolation input ingredients forming w SPL1 (r) are also in the gauge of eq 4.…”

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confidence: 99%

Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

Vuckovic¹

2019

Preprint

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Inspired by the exact form of the strongly interacting limit of density functional theory, Vuckovic and Gori Giorgi have recently proposed [J. Phys. Chem. Lett. 2017, 8, 2799] the multiple radii functional (MRF), a new framework for the construction of exchange-correlation (xc) energy approximations able to describe strong correlation electronic effects. To facilitate the construction of improved approximations based on the MRF functional, in the present work we use reverse engineering strategies to reveal the forms of the MRF functional which reproduce the exact xc functional for small atoms. We also develop a procedure that allows the MRF functional to be built on the top of exact exchange. Using the adiabatic connection representation of the xc functional, we also investigate routes for the construction of the correlation functional by combining information from the physical, weakly and strongly interacting regimes. We highlight the advantages of this approach over previous adiabatic connection-based approaches for the treatment of strong correlation and discuss how it can be used for recovering the presently missing kinetic component of the correlation energy in the MRF framework.<br> <pre><br></pre>

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Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Cited by 17 publications

References 57 publications

Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations

Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations

MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

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