A methodology is introduced for the systematic treatment of electron-electron correlations in solids and other interacting quantum $N$ -particle systems. The method is developed within the framework of electronic structure theory (band theory) but, in contrast to conventional approaches, which are based on the single-particle picture, it is formulated within a many-particle picture in which $n$ particles in $d$ -dimensional phase space are treated as a single particle in a phase space of $\mathrm{nd}$ dimensions. In this phase space, interparticle interactions appear as external potentials allowing the treatment of the system of particles through the use of single-particle methods, while at the same time allowing a systematic, direct, and nonperturbative treatment of interparticle interactions. The method makes use of the invariance of the Hamiltonian describing an interacting-particle system under partitioning into subsystems of $n$ particles. This treatment leads to exact results in the limit $n\ensuremath{\rightarrow}N$. Based on such partitioning, we propose a generalization of density functional theory and an appropriately defined local density approximation to treat the interactions between the $n$ -particle units in a system of $N>~n$ particles. This approach yields $n$ -particle correlated densities and $n$ -particle states which can be used in an analysis of the electronic properties of materials, such as total energy, phase stability, electronic transport, and others. We use the formal construct of multiple-scattering theory to develop the method for the calculation of the two-particle electronic structure of a solid and the corresponding total energy of the ground state. We also illustrate some of the properties of the method in terms of a Hubbard model Hamiltonian on a linear ring. Various features of the method and further possible applications are presented in a discussion section.A methodology is introduced for the systematic treatment of electron-electron correlations in solids and other interacting quantum $N$-particle systems. The method is developed within the framework of electronic structure theory (band theory) but, in contrast to conventional approaches, which are based on the single-particle picture, it is formulated within a many-particle picture in which $n$ particles in $d$-dimensional phase space are treated as a single particle in a phase space of $\mathrm{nd}$ dimensions. In this phase space, interparticle interactions appear as external potentials allowing the treatment of the system of particles through the use of single-particle methods, while at the same time allowing a systematic, direct, and nonperturbative treatment of interparticle interactions. The method makes use of the invariance of the Hamiltonian describing an interacting-particle system under partitioning into subsystems of $n$ particles. This treatment leads to exact results in the limit $n\ensuremath{\rightarrow}N$. Based on such partitioning, we propose a generalization of density functional theory and an appropriately defined local density approximation to treat the interactions between the $n$-particle units in a system of $N>~n$ particles. This approach yields $n$-particle correlated densities and $n$-particle states which can be used in an analysis of the electronic properties of materials, such as total energy, phase stability, electronic transport, and others. We use the formal construct of multiple-scattering theory to develop the method for the calculation of the two-particle electronic structure of a solid and the corresponding total energy of the ground state. We also illustrate some of the properties of the method in terms of a Hubbard model Hamiltonian on a linear ring. Various features of the method and further possible applications are presented in a discussion section.

Physical review. B, Condensed matterOct 15, 199748 citations

On the theory of electronic correlations in solids

Peter Horsch, Peter Fulde

The European Physical Journal BMar 1, 197962 citations

Electron Correlation in Narrow Energy Bands. I. The Two-Pole Approximation in a Narrow S Band

Laura M. Roth

An improved version of Hubbard's treatment of correlation in a nondegenerate narrow band is obtained by the use of a new Green's-function decoupling scheme. The resulting one-electron Green's function has two poles on the real axis corresponding to a splitting of the electron bands due to the strong correlations between electrons on the same site. This is the same result that Hubbard obtained, but in our case the poles are shifted and their positions agree with the results of Harris and Lange, who used a moment technique. The theory is applied to a simple cubic lattice with nearest-neighbor interaction, and the lattice is found to be ferromagnetic in the strongly correlated limit for a sufficiently large number of electrons per atom. An examination of the low-density limit shows that the two-pole approximation does not reduce to Kanamori's $T$ -matrix result, a failing which it shares with Hubbard's theory. A method is outlined for improving the theory so as to give the correct low-density result. In addition, the possibility of obtaining a minimum principle for the theory is explored.An improved version of Hubbard's treatment of correlation in a nondegenerate narrow band is obtained by the use of a new Green's-function decoupling scheme. The resulting one-electron Green's function has two poles on the real axis corresponding to a splitting of the electron bands due to the strong correlations between electrons on the same site. This is the same result that Hubbard obtained, but in our case the poles are shifted and their positions agree with the results of Harris and Lange, who used a moment technique. The theory is applied to a simple cubic lattice with nearest-neighbor interaction, and the lattice is found to be ferromagnetic in the strongly correlated limit for a sufficiently large number of electrons per atom. An examination of the low-density limit shows that the two-pole approximation does not reduce to Kanamori's $T$-matrix result, a failing which it shares with Hubbard's theory. A method is outlined for improving the theory so as to give the correct low-density result. In addition, the possibility of obtaining a minimum principle for the theory is explored.

Physical ReviewAug 10, 1969254 citations

A methodology is introduced for the systematic treatment of electron-electron correlations in solids and other interacting quantum

N

-particle systems. The method is developed within the framework of electronic structure theory (band theory) but, in contrast to conventional approaches, which are based on the single-particle picture, it is formulated within a many-particle picture in which

n

particles in

d

-dimensional phase space are treated as a single particle in a phase space of

\mathrm{nd}

dimensions. In this phase space, interparticle interactions appear as external potentials allowing the treatment of the system of particles through the use of single-particle methods, while at the same time allowing a systematic, direct, and nonperturbative treatment of interparticle interactions. The method makes use of the invariance of the Hamiltonian describing an interacting-particle system under partitioning into subsystems of

n

particles. This treatment leads to exact results in the limit $n\ensuremath{\rightarrow}N$. Based on such partitioning, we propose a generalization of density functional theory and an appropriately defined local density approximation to treat the interactions between the

n

-particle units in a system of

N>~n

particles. This approach yields

n

-particle correlated densities and

n

-particle states which can be used in an analysis of the electronic properties of materials, such as total energy, phase stability, electronic transport, and others. We use the formal construct of multiple-scattering theory to develop the method for the calculation of the two-particle electronic structure of a solid and the corresponding total energy of the ground state. We also illustrate some of the properties of the method in terms of a Hubbard model Hamiltonian on a linear ring. Various features of the method and further possible applications are presented in a discussion section.

T

-matrix result, a failing which it shares with Hubbard's theory. A method is outlined for improving the theory so as to give the correct low-density result. In addition, the possibility of obtaining a minimum principle for the theory is explored.