# Extended Hartree-Fock method based on pair density functional theory

@article{Hetenyi2007ExtendedHM, title={Extended Hartree-Fock method based on pair density functional theory}, author={Bal{\'a}zs Het́enyi and Andreas W. Hauser}, journal={Physical Review B}, year={2007}, volume={77}, pages={155110-1-155110-8} }

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density Matrices and Density Functionals}, Ed. R. Erdahl and V. H. Smith Jr., D. Reidel, (1987)]. The implementation of the method consists of solving Hartree-Fock equations and using the resulting orbitals to calculate two-body corrections to account for correlation…

## 14 Citations

Pair density functional theory utilizing the noninteracting reference system: An effective initial theory

- Physics
- 2008

We present a pair density PD functional scheme utilizing the noninteracting reference system. In order to check to what extent this scheme can express the correlation effects, actual calculations are…

A pair density functional theory utilizing the correlated wave function

- Mathematics
- 2009

We propose a practical scheme for calculating the ground-state pair density (PD) by utilizing the correlated wave function. As the correlated wave function, we adopt a linear combination of the…

A Proposal of the Approximate Kinetic Energy Functional of the Pair Density Functional Theory

- Physics
- 2014

We propose the approximate kinetic energy (KE) functional of the pair density (PD) functional theory on the basis of the coupling-constant expression that is recently derived [Phys. Rev. A 85 (2012)…

Checking the validity of the correlated Thomas-Fermi functional in the pair density functional theory

- Mathematics
- 2013

To check the validity of the recently proposed kinetic energy (KE) functional of the pair density (PD) functional theory, we perform the numerical calculation for the neutral Ne atom. This is the…

Pair density functional theory

- Chemistry
- 2013

Abstract The pair density (PD) functional theory is regarded as not only an extension of the density functional theory but also one of the reduced density matrix theories. The main feature of the PD…

Density functional theory: Foundations reviewed

- Physics
- 2014

Abstract Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday…

Approximate solution of variational wave functions for strongly correlated systems: Description of bound excitons in metals and insulators

- Physics
- 2010

An approximate solution scheme, similar to the Gutzwiller approximation, is presented for the Baeriswyl and the Baeriswyl-Gutzwiller variational wave functions. The phase diagram of the…

Superconducting gap and attractive interaction between electrons investigated by the current-density functional theory for superconductors

- Physics, MedicineJournal of physics. Condensed matter : an Institute of Physics journal
- 2021

In this scheme, the superconducting gap and attractive interaction between electrons are treated as variables, while experimental data are used for the penetration depth of the sc-CDFT, and it is found that the attractive interaction changes with the magnetic field and temperature, which is consistent with the change in the superconductor gap.

Computational schemes for the ground-state pair density.

- Chemistry, MedicineJournal of physics. Condensed matter : an Institute of Physics journal
- 2009

It is shown that about 20% of the correlation energy can be reproduced by the initial scheme, irrespective of the approximate form of the correlating kinetic energy functional.

A restrictive condition on approximate forms of the kinetic energy functional of the pair density functional theory

- Chemistry
- 2010

By using the N-representability condition and the Hohenberg-Kohn theorem on the pair density (PD), we have derived a property of the kinetic energy functional of the PD functional theory. This…

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