Pair density functional theory utilizing the noninteracting reference system: An effective initial theory
TL;DR: In this article, a pair density PD functional scheme utilizing the noninteracting reference system was presented, which can be positioned as an effective initial theory in the field of PD functional theory, just like the position of the Hartree-Fock approximation.
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Abstract: 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 performed for the neutral neon atom. It is shown that this scheme reproduces about 20% of the correlation energy through use of noninteracting single determinants with an approximate correlating kinetic energy functional. Thus, since it obviously provides the N-representable and correlated PD, this scheme can be positioned as an effective initial theory in the field of the PD functional theory, just like the position of the Hartree-Fock approximation in the field of the wave function theory.
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Citations
Density functional theory: Foundations reviewed
TL;DR: In this paper, a broad range of issues lying at the foundations of Density Functional Theory, DFT, are reviewed, and the possibility of improving DFT functionals by applying in a systematic way the N -representability conditions on the second-order reduced density matrix (2-RDM) has been discussed.
128
Basic Variables to Be Reproduced in the First-Principles Theory for Superconductors: Fluctuation of the Particle Number
TL;DR: In this article, the diagonal elements of the second-order reduced density matrix (RDM2) were chosen as basic variables for describing the superconducting state, instead of the off-diagonal elements of RDM2 that are usually adopted as the basic variables in the density functional scheme.
9
Basic variables to be reproduced in the first-principles theory for superconductors: Fluctuation of the particle number
TL;DR: In this paper, the diagonal elements of the second-order reduced density matrix (RDM2) were chosen as basic variables for describing the superconducting state, instead of the off-diagonal elements of RDM2 that are usually adopted as the basic variables in the density functional scheme.
6
Reduction of g-factor due to Rashba effect in graphene
TL;DR: In this paper, the authors focus on the Rashba effect, which is caused by the work function existing near the surface of graphene, and demonstrate that the resultant reduction is in close agreement with that observed in the prior experiments, indicating that the resulting reduction is able to account for the remaining reduction in the g-factor of graphene.
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Derivation of Generalized von Weizsäcker Kinetic Energies from Quasiprobability Distribution Functions
Debajit Chakraborty,Paul W. Ayers +1 more
- 01 Jan 2011
TL;DR: The Fisher Information of the electronic distribution functions is closely related to the von Weizsacker kinetic energy functional as mentioned in this paper, which can be derived from the canonical momentum-space expression for the kinetic energy and extended to higher-order electron distribution functions.
3
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