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Journal of Mathematical Physics

Multiple density correlation functions for inhomogeneous systems

V. T. Rajan, Chia-Wei Woo, Fa Yueh Wu

Published Apr 1, 1978• 6 citations
Publisher

Abstract

In applying the method of correlated basis functions to inhomogeneous systems such as electrons in a solid, in systems bounded by surfaces, and in systems with impurities, matrix elements of multiple density fluctuation operators are needed. These are the multiple density correlation functions. We evaluate these functions in the convolution approximation and express them in usable forms.

DOI
10.1063/1.523719

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In applying the method of correlated basis functions to inhomogeneous systems such as electrons in a solid, in systems bounded by surfaces, and in systems with impurities, matrix elements of multiple density fluctuation operators are needed. These are the multiple density correlation functions. We evaluate these functions in the convolution approximation and express them in usable forms.
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of density-functional theory. For two-dimensional systems we can achieve this goal by generalizing our previous approximation [Phys. Rev. B 79, 085316 (2009)] to a parameter-free form, which reproduces the correlation energy of the homogeneous gas while preserving the ability to deal with inhomogeneous systems. The resulting functional is shown to be very accurate for finite systems with an arbitrary number of electrons with respect to numerically exact reference data.
The fluctuation-dissipation theorem is applied to the study of the pair correlation functions of the system containing charged particles which is not invariant under spatial translation. The results are expressed in terms of the longitudinal response functions and involve correlation functions which depend only on screened short-range Coulomb interactions S0{S}_{0}S0​. In the case of the electron gas, the density-density correlation function is $S(\mathbf{r}{\mathbf{r}}^{\ensuremath{'}};\ensuremath{\omega})=[\ensuremath{\delta}(\mathbf{r}\ensuremath{-}\mathbf{R})\ensuremath{-}K(r{\mathbf{R}}^{\ensuremath{'}\ensuremath{'}};\ensuremath{\omega})v({\mathbf{R}}^{\ensuremath{'}\ensuremath{'}}\mathbf{R})]{S}_{0}(\mathbf{R}{\mathbf{R}}^{\ensuremath{'}};\ensuremath{\omega})[\ensuremath{\delta}({\mathbf{R}}^{\ensuremath{'}}\ensuremath{-}{\mathbf{r}}^{\ensuremath{'}})\ensuremath{-}v({\mathbf{R}}^{\ensuremath{'}}{\mathbf{R}}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}})\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{K}({\mathbf{R}}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}}{\mathbf{r}}^{\ensuremath{'}};\ensuremath{-}\ensuremath{\omega})]$where KKK is the response function of the electron density to an external potential field, and $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{K}$ its conjugate; vvv represents the Coulomb interaction; and the repeated spatial coordinates are integrated over the volume. It is shown that this expression implies the principle of superposition of dressed particles (the bare particles plus their associated screening clouds); for the calculations of the correlation functions, the dressed particles may be superposed without further consideration of the long-range parts of Coulomb interactions. Similar reductions are carried out for the various correlation functions in the electron-ion system, and the superposition principle is confirned. A possible extension of the results to a nonequilibrium stationarysystem is suggested and discussed. The interrelationship among various longitudinal response functions, which is characteristic of the inhomogeneous system, is discussed and clarified. Simplifications arising from the homogeneity and discussions from diagrammatic considerations are given in Appendices.