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arXiv:0803.2594 · Physical Review A

Proposed definitions of the correlation energy density from a Hartree-Fock starting point: The two-electron Moshinsky model atom as an exactly solvable model

Norman Henry March, A. Cabo, Francisco H. Claro, G. G. N. Angilella

Published Apr 4, 2008• 16 citations
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Abstract

In both molecular physics and condensed matter theory, deeper understanding of the correlation energy density ${ϵ}_{c}(\mathbf{r})$ remains a high priority. By adopting L\"owdin's definition of correlation energy as the difference between the exact and the Hartree-Fock values, here we propose two alternative routes to define this. One of these involves both exact and Hartree-Fock (HF) wave functions, while the second requires a coupling constant integration. As an exact analytical example of the first route, we treat the two-electron model atom of Moshinsky, for which both confinement potential and interactions are harmonic. Though the correlation energy density ${ϵ}_{c}(\mathbf{r})$ is known analytically, we also investigate numerically its relation to the exact ground-state density in this example.

DOI
10.1103/physreva.77.042504

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In both molecular physics and condensed matter theory, deeper understanding of the correlation energy density ϵc(r){ϵ}_{c}(\mathbf{r})ϵc​(r) remains a high priority. By adopting L"owdin's definition of correlation energy as the difference between the exact and the Hartree-Fock values, here we propose two alternative routes to define this. One of these involves both exact and Hartree-Fock (HF) wave functions, while the second requires a coupling constant integration. As an exact analytical example of the first route, we treat the two-electron model atom of Moshinsky, for which both confinement potential and interactions are harmonic. Though the correlation energy density ϵc(r){ϵ}_{c}(\mathbf{r})ϵc​(r) is known analytically, we also investigate numerically its relation to the exact ground-state density in this example.
Moshinsky introduced an exactly soluble model of a two-electron atom consisting of two spin-12\frac{1}{2}21​ particles interacting via harmonic forces and moving in a harmonic-oscillator potential. Here, the exact ground-state density $\ensuremath{\rho}(r)$ is related to the (also analytically known) Hartree-Fock density ${\ensuremath{\rho}}_{\mathrm{HF}}(r).$ The generalization to the off-diagonal matrix $\ensuremath{\gamma}(\mathbf{r},{\mathbf{r}}^{\ensuremath{'}})$ is then effected, this being related to the idempotent ${\ensuremath{\gamma}}_{\mathrm{HF}}(\mathbf{r},{\mathbf{r}}^{\ensuremath{'}})/2.$ This exact information on this ``model atom'' prompts us to propose an approximate form of $\ensuremath{\gamma}(\mathbf{r},{\mathbf{r}}^{\ensuremath{'}})$ for the He-like ions, the H2{\mathrm{H}}_{2}H2​ molecule and, in general, all two-electron systems. $\ensuremath{\gamma}(\mathbf{r},{\mathbf{r}}^{\ensuremath{'}})$ is constructed solely from the exact $\ensuremath{\rho}(\mathbf{r})$ and its Hartree-Fock counterpart. Some detailed treatment of the two-electron Hookean atom with spring constant k=1/4k=1/4k=1/4 (atomic units) is also presented.
Using a Hartree-Fock-like partitioning of the two-matrix in terms of the true correlated one-matrix, the corresponding approximate ground-state energy E0{E}_{0}E0​ is calculated for an exactly solvable closed-shell system proposed earlier by Moshinsky [Am. J. Phys. 36, 52 (1968)]. Comparisons of E0{E}_{0}E0​ with the Hartree-Fock ground-state energy EHF{E}_{\mathrm{HF}}EHF​ and the exact ground-state energy Eex{E}_{\mathrm{ex}}Eex​ are made. These comparisons provide valuable insight into the usefulness of a Hartree-Fock-like partitioning of the two-matrix with repulsive interparticle potentials. In particular, an explicit quantification for the applicability limit of Lieb's [Phys. Rev. Lett. 46, 457 (1981)] bound ${E}_{0}\ensuremath{\geqslant}{E}_{\mathrm{HF}}$ with unbounded oscillator potentials is given.
We study the properties of the Hooke's law correlation energy (Ec{E}_{\mathrm{c}}Ec​), defined as the correlation energy when two electrons interact via a harmonic potential in a DDD-dimensional space. More precisely, we investigate the 1S{}^{1}S1S ground-state properties of two model systems: the Moshinsky atom (in which the electrons move in a quadratic potential) and the spherium model (in which they move on the surface of a sphere). A comparison with their Coulombic counterparts is made that highlights the main differences of the Ec{E}_{\mathrm{c}}Ec​ in both the weakly and strongly correlated limits. Moreover, we show that the Schr\"odinger equation of the spherium model is exactly solvable for two values of the dimension (D=1and3D=1 \text{and} 3D=1and3) and that the exact wave function is based on Mathieu functions.
Our goal is to clarify the relation between entanglement and correlation energy in a bipartite system with infinite dimensional Hilbert space. To this aim we consider the completely solvable Moshinsky's model of two linearly coupled harmonic oscillators. Also for small values of the couplings the entanglement of the ground state is nonlinearly related to the correlation energy, involving logarithmic or algebraic corrections. Then, looking for witness observables of the entanglement, we show how to give a physical interpretation of the correlation energy. In particular, we have proven that there exists a set of separable states, continuously connected with the Hartree-Fock state, which may have a larger overlap with the exact ground state, but also a larger energy expectation value. In this sense, the correlation energy provides an entanglement gap, i.e. an energy scale, under which measurements performed on the 1-particle harmonic sub-system can discriminate the ground state from any other separated state of the system. However, in order to verify the generality of the procedure, we have compared the energy distribution cumulants for the 1-particle harmonic sub-system of the Moshinsky's model with the case of a coupling with a damping Ohmic bath at 0 temperature.
Our goal is to clarify the relation between entanglement and correlation energy in a bipartite system with infinite dimensional Hilbert space. To this aim, we consider the completely solvable Moshinsky's model of two linearly coupled harmonic oscillators. Also, for small values of the couplings, the entanglement of the ground state is nonlinearly related to the correlation energy, involving logarithmic or algebraic corrections. Then, looking for witness observables of the entanglement, we show how to give a physical interpretation of the correlation energy. In particular, we have proven that there exists a set of separable states, continuously connected with the Hartree–Fock state, which may have a larger overlap with the exact ground state, but also a larger energy expectation value. In this sense, the correlation energy provides an entanglement gap, i.e. an energy scale, under which measurements performed on the 1-particle harmonic sub-system can discriminate the ground state from any other separated state of the system. However, in order to verify the generality of the procedure, we have compared the energy distribution cumulants for the 1-particle harmonic sub-system of the Moshinsky's model with the case of a coupling with a damping Ohmic bath at 0 temperature.