Coulomb singularity

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The bare Coulomb operator

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(\vert\mathbf{r}-\mathbf{r}'\vert)=\frac{1}{\vert\mathbf{r}-\mathbf{r}'\vert} }

in the unscreened HF exchange has a representation in the reciprocal space that is given by

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q)=\frac{4\pi}{q^2} }

It has a (integrable) singularity at Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle q=\vert\mathbf{k}'-\mathbf{k}+\mathbf{G}\vert=0} , and to alleviate this issue and to improve the convergence of the exact exchange with respect to the supercell size (or the k-point mesh density) different methods have been proposed: the auxiliary function [1], probe-charge Ewald [2] (HFALPHA), and Coulomb truncation[3] methods (selected with HFRCUT). These mostly involve modifying the Coulomb Kernel in a way that yields the same result as the unmodified kernel in the limit of large supercell sizes. These methods, which can also be applied to screened Coulomb operators, are described below.

Auxiliary function

Probe-charge Ewald

Truncation

In this method the bare Coulomb operator Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(\vert\mathbf{r}-\mathbf{r}'\vert)} is truncated by multiplying it by the step function Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \theta(R_{\text{c}}-\left\vert\mathbf{r}-\mathbf{r}'\right\vert)} , and in the reciprocal this leads to

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q)=\frac{4\pi}{q^{2}}\left(1-\cos(q R_{\text{c}})\right) }

whose value at Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle q=0} is finite and is given by Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q=0)=2\pi R_{\text{c}}^{2}} , where the truncation radius Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle R_{\text{c}}} is chosen as Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle R_{\text{c}}=\left(3/\left(4\pi\right)N_{\mathbf{k}}\Omega\right)^{1/3}} with Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle N_{\mathbf{k}}} being the number of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): k -points in the full Brillouin zone.

The screened Coulomb operators

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(\vert\mathbf{r}-\mathbf{r}'\vert)=\frac{e^{-\lambda\left\vert\mathbf{r}-\mathbf{r}'\right\vert}}{\left\vert\mathbf{r}-\mathbf{r}'\right\vert} }

and

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(\vert\mathbf{r}-\mathbf{r}'\vert)=\frac{\text{erfc}\left({-\lambda\left\vert\mathbf{r}-\mathbf{r}'\right\vert}\right)}{\left\vert\mathbf{r}-\mathbf{r}'\right\vert} }

have representations in the reciprocal space that are given by

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q)=\frac{4\pi}{q^{2}+\lambda^{2}} }

and

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q)=\frac{4\pi}{q^{2}}\left(1-e^{-q^{2}/\left(4\lambda^2\right)}\right) }

respectively. Thus, the screened potentials have no singularity at Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle q=0} . Nevertheless, it is still beneficial for accelerating the convergence with respect to the number of k-points to multiply these screened operators by Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \theta(R_{\text{c}}-\left\vert\mathbf{r}-\mathbf{r}'\right\vert)} , which in the reciprocal space gives

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q)=\frac{4\pi}{q^{2}+\lambda^{2}} \left( 1-e^{-\lambda R_{\text{c}}}\left(\frac{\lambda}{q} \sin\left(qR_{\text{c}}\right) + \cos\left(qR_{\text{c}}\right)\right)\right) }

and

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q)=\frac{4\pi}{q^{2}} \left( 1-\cos(qR_{\text{c}})\text{erfc}\left(\lambda R_{\text{c}}\right) - e^{-q^{2}/\left(4\lambda^2\right)} \Re\left({\text{erf}\left(\lambda R_{\text{c}} + \text{i}\frac{q}{2\lambda}\right)}\right)\right) }

respectively, with the following values at Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle q=0} :

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q=0)=\frac{4\pi}{\lambda^{2}}\left(1-e^{-\lambda R_{\text{c}}}\left(\lambda R_{\text{c}} + 1\right)\right) }

and

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V(q=0)=2\pi\left(R_{\text{c}}^{2}\text{erfc}(\lambda R_{\text{c}}) - \frac{R_{\text{c}}e^{-\lambda^{2}R_{\text{c}}^{2}}}{\sqrt{\pi}\lambda} + \frac{\text{erf}(\lambda R_{\text{c}})}{2\lambda^{2}}\right) }

Related tags and articles

HFRCUT, Hybrid_functionals: formalism, Downsampling_of_the_Hartree-Fock_operator

References

  1. ↑ F. Gygi and A. Baldereschi, Phys. Rev. B 34, 4405(R) (1986).
  2. ↑ S. Massidda, M. Posternak, and A. Baldereschi, Phys. Rev. B 48, 5058 (1993).
  3. ↑ J. Spencer and A. Alavi, Phys. Phys. Rev. B 77, 193110 (2008).
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