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Rigorous Density Functional Theory for Inhomogeneous Bose-Condensed Fluids

Adam Griffin

Published Jan 1, 1995• 11 citations
OpenAlex

Abstract

The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting Bose-condensed systems, limiting this presentation to setting up the formalism to deal with ground state (T = 0) properties. The key new feature is that one must deal with energy functionals of both the local density n(r) and the local complex macroscopic wavefunction Φ(r) associated with the Bose broken-symmetry (the local condensate density is nc(r) = |Φ(r) | 2). Implementing the Kohn-Sham scheme, we reduce the problem to a gas of weakly-interacting Bosons moving in self-consistent diagonal and off-diagonal one-body potentials. Our formalism should provide the basis for studies of the surface properties of liquid 4He as well as the properties of Bose-condensed atomic gases trapped in external potentials.

Related papers

Rigorous density functional theory for inhomogeneous Bose-condensed fluids

Adam Griffin

The density functional theory originally developed by Hohenberg, Kohn, and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting Bose-condensed systems, limiting this presentation to setting up the formalism to deal with ground-state (T = 0) properties. The key new feature is that one must deal with energy functionals of both the local density n(r) and the local complex macroscopic wave function Φ(r) associated with the Bose broken-symmetry (the local condensate density is [Formula: see text]. Implementing the Kohn–Sham scheme, we reduce the problem to a gas of weakly interacting Bosons moving in self-consistent diagonal and off-diagonal one-body potentials. Our formalism should provide the basis for studies of the surface properties of liquid 4He as well as the properties of Bose-condensed atomic gases trapped in external potentials.

arXiv:cond-mat/9511101•Canadian Journal of Physics•Nov 1, 1995•16 citations

Kohn-Sham approximation scheme for an interacting Bose-condensed gas

Anna Okopińska

The grand canonical density functional theory for inhomogeneous systems of interacting bosons is developed in the effective action approach. The Legendre transform of the generating functional for Green's functions is used to define the effective action as a functional of both the particle density and the order parameter. Expanding the thermal effective action in powers of the Planck constant we obtain a systematic approximation scheme, which practically implements the Kohn-Sham idea: the problem of interacting bosons is reduced to a single-particle system in a fictitious external potential. The Kohn-Sham potential, the density and the order parameter have to be determined self-consistently in a given order approximation.

arXiv:2301.12281•Jan 28, 2023•0 citations

Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

Alexander P. Albus, Fabrizio Illuminati, Martin Wilkens

We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.

arXiv:cond-mat/0211060•Physical Review A•Jun 19, 2003•30 citations

Ground state energy in the external field and the problem of density functional approximations

Viktor Borisovich Bobrov, S. A. Trigger

Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. The result is extended for the system of interacting electrons. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.

arXiv:1201.3222•Jan 16, 2012•0 citations

Density functional theory of the inhomogeneous Bose-Einstein condensate

Guilherme Nunes

I present a new bosonic density functional especially conceived for the alkali atom Bose gas, together with the corresponding Kohn-Sham equation. The new formalism provides the simplest theory of the observed inhomogeneous Bose-Einstein condensate, beyond the level of mean-field theory.

Journal of Physics B Atomic Molecular and Optical Physics•Aug 27, 1999•36 citations

Exact Density Functional for the Non-Relativistic Particle Energy in the Local External Field

Viktor Borisovich Bobrov, S. A. Trigger

Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.

arXiv:1103.4586•Mar 23, 2011•1 citation
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting Bose-condensed systems, limiting this presentation to setting up the formalism to deal with ground state (T = 0) properties. The key new feature is that one must deal with energy functionals of both the local density n(r) and the local complex macroscopic wavefunction Φ(r) associated with the Bose broken-symmetry (the local condensate density is nc(r) = |Φ(r) | 2). Implementing the Kohn-Sham scheme, we reduce the problem to a gas of weakly-interacting Bosons moving in self-consistent diagonal and off-diagonal one-body potentials. Our formalism should provide the basis for studies of the surface properties of liquid 4He as well as the properties of Bose-condensed atomic gases trapped in external potentials.
The density functional theory originally developed by Hohenberg, Kohn, and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting Bose-condensed systems, limiting this presentation to setting up the formalism to deal with ground-state (T = 0) properties. The key new feature is that one must deal with energy functionals of both the local density n(r) and the local complex macroscopic wave function Φ(r) associated with the Bose broken-symmetry (the local condensate density is [Formula: see text]. Implementing the Kohn–Sham scheme, we reduce the problem to a gas of weakly interacting Bosons moving in self-consistent diagonal and off-diagonal one-body potentials. Our formalism should provide the basis for studies of the surface properties of liquid 4He as well as the properties of Bose-condensed atomic gases trapped in external potentials.
The grand canonical density functional theory for inhomogeneous systems of interacting bosons is developed in the effective action approach. The Legendre transform of the generating functional for Green's functions is used to define the effective action as a functional of both the particle density and the order parameter. Expanding the thermal effective action in powers of the Planck constant we obtain a systematic approximation scheme, which practically implements the Kohn-Sham idea: the problem of interacting bosons is reduced to a single-particle system in a fictitious external potential. The Kohn-Sham potential, the density and the order parameter have to be determined self-consistently in a given order approximation.
We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. The result is extended for the system of interacting electrons. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.