Excited-state pair-density-functional theory

Nagy, Á.

doi:10.1103/physreva.90.022505

Cited by 7 publications

(2 citation statements)

References 71 publications

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“…Therefore, the ECS theory is expected to provide a good platform to develop a novel first-principles calculation scheme. Indeed, on the basis of the ECS theory, the pair-density functional theory (PDFT) and its computational scheme have been developed so far [23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41].…”

Section: Introductionmentioning

confidence: 99%

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

Higuchi¹,

Matsumoto²,

Kamijo³

et al. 2021

J. Phys.: Condens. Matter

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The quantitative description of the Meissner effect can be done by means of the current-density functional theory for superconductors (sc-CDFT), as pointed out by W Kohn. Here, we propose a calculation scheme of the sc-CDFT. In this scheme, the superconducting gap and attractive interaction between electrons are treated as variables, while experimental data are used for the penetration depth. The variables are determined by solving the gap equation of the sc-CDFT simultaneously with the relation between energy gains of the superconducting state in the zero and nonzero magnetic field cases. This scheme is applied to homogeneous electron gas systems immersed in a magnetic field that correspond to simple models for aluminum, tin and indium immersed in a magnetic field. The magnetic field and temperature dependences of the superconducting gap are well reproduced for each case. It is also found that the attractive interaction changes with the magnetic field and temperature, which is consistent with the change in the superconducting gap.

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Section: Introductionmentioning

confidence: 99%

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

Higuchi¹,

Matsumoto²,

Kamijo³

et al. 2021

J. Phys.: Condens. Matter

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“…Although the issue of density ρ( r) to potential v( r) mapping for excited states has been addressed in the past [50][51][52][53][54][55], but the question still remains unanswered. So the current work will answer the critiques of density-to-potential mapping based on the generalized/unified constrained search(CS) due to Perdew-Levy(PL) [21], Görling [24][25][26], Levy-Nagy(LN) [27][28][29], Samal-Harbola(SH) [56][57][58][59] * E-mail: psamal@niser.ac.in and Ayers-Levy-Nagy [60][61][62].…”

Section: Introductionmentioning

confidence: 99%

Excited-State Density-Functional Theory Revisited: on the Uniqueness, Existence, and Construction of the Density-to-Potential Mapping

Samal,

Jana,

Chauhan

2014

Preprint

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The generalized constrained search formalism is used to address the issues concerning density-topotential mapping for excited states in time-independent density-functional theory. The multiplicity of potentials for any given density and the uniqueness in density-to-potential mapping are explained within the framework of unified constrained search formalism for excited-states due to Görling, Levy-Nagy, Samal-Harbola and Ayers-Levy. The extensions of Samal-Harbola criteria and it's link to the generalized constrained search formalism are revealed in the context of existence and unique construction of the density-to-potential mapping. The close connections between the proposed criteria and the generalized adiabatic connection are further elaborated so as to keep the desired mapping intact at the strictly correlated regime. Exemplification of the unified constrained search formalism is done through model systems in order to demonstrate that the seemingly contradictory results reported so far are neither the true confirmation of lack of Hohenberg-Kohn theorem nor valid representation of violation of Gunnarsson-Lundqvist theorem for excited states. Hence the misleading interpretation of subtle differences between the ground and excited state density functional formalism are exemplified.

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Pair density functional theory for excited states of Coulomb systems

Nagy

2023

Theor Chem Acc

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Pair density functional theory is extended to excited states of Coulomb systems. It is shown that the pair density determines the Hamiltonian of the Coulomb system. A universal kinetic energy functional appropriate for the ground and all bound excited states is defined. The Euler equation can be rewritten as a two-particle auxiliary equation in which the unknown Pauli-like potential should be approximated.

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Excited-state pair-density-functional theory

Cited by 7 publications

References 71 publications

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

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

Excited-State Density-Functional Theory Revisited: on the Uniqueness, Existence, and Construction of the Density-to-Potential Mapping

Pair density functional theory for excited states of Coulomb systems

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