# Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

@article{Grossi2017FermionicSI, title={Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory}, author={Juri Grossi and Derk P. Kooi and Klaas J. H. Giesbertz and Michael Seidl and Aron J. Cohen and Paula Mori-S{\'a}nchez and Paola Gori-Giorgi}, journal={Journal of Chemical Theory and Computation}, year={2017}, volume={13}, pages={6089 - 6100} }

Exact pieces of information on the adiabatic connection integrand, Wλ[ρ], which allows evaluation of the exchange-correlation energy of Kohn–Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ → ∞, where λ is the strength of the electron–electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy…

## 18 Citations

### Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms.

- PhysicsThe Journal of chemical physics
- 2020

The asymptotic H atom solution for the spin-unpolarized case is shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order.

### Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average

- PhysicsJournal of chemical theory and computation
- 2018

Using the formalism of the conditional amplitude, we study the response part of the exchange–correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar…

### Kohn–Sham equations with functionals from the strictly-correlated regime: investigation with a spectral renormalization method

- PhysicsJournal of physics. Condensed matter : an Institute of Physics journal
- 2020

Using this method, the Kohn-Sham equations with functionals that include the next leading term in the strong-interaction limit of density functional theory, the so called zero-point energy (ZPE) functional as well as with an interaction-strength-interpolation (ISI) functional that includes both the exact SCE and ZPE terms.

### Gradient Expansions for the Large-Coupling Strength Limit of the Møller–Plesset Adiabatic Connection

- PhysicsJournal of chemical theory and computation
- 2022

The adiabatic connection that has, as weak-interaction expansion, the Møller–Plesset perturbation series has been recently shown to have a large coupling-strength expansion, in terms of functionals…

### Density functionals based on the mathematical structure of the strong‐interaction limit of DFT

- Materials ScienceWIREs Computational Molecular Science
- 2022

While in principle exact, Kohn–Sham density functional theory—the workhorse of computational chemistry—must rely on approximations for the exchange–correlation functional. Despite staggering…

### Response potential in the strong-interaction limit of DFT: Analysis and comparison with the coupling-constant average

- Physics, Chemistry
- 2018

Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar…

### Kinetic-Energy Density-Functional Theory on a Lattice

- PhysicsJournal of chemical theory and computation
- 2018

It is shown that, by including more observables explicitly in a density-functional approach, already simple approximation strategies lead to very accurate results and that simple orbital-dependent functionals that outperform the corresponding exact-exchange Kohn–Sham (KS) approximation of standard density- functional theory are constructed.

### Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory.

- PhysicsThe Journal of chemical physics
- 2018

We show that the leading term in the strong-interaction limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory can be fully determined from a…

### Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation.

- PhysicsJournal of chemical theory and computation
- 2019

It is found that all the ACMs yield correlation potentials that exhibit a correct behavior, quite resembling scaled second-order Görling-Levy (GL2) potentials and including most of the physically meaningful features of the accurate reference data.

### Exact Density Functional Obtained via the Levy Constrained Search.

- MathematicsThe journal of physical chemistry letters
- 2018

A stochastic minimization method for a real-space wave function, Ψ(r1, r2...r n), constrained to a chosen density, ρ(r), is developed. It enables the explicit calculation of the Levy constrained…

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