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Xavier Andrade edited Sternheimer.tex
over 9 years ago
Commit id: ff23cddeb889082ab2192820196aebdcc84302e2
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diff --git a/Sternheimer.tex b/Sternheimer.tex
index 85c2534..9a8349e 100644
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where
%
\begin{align}
\alpha_n &= {\rm max} \left( \epsilon_{\rm F} - 3 \sigma - \epsilon_n, 0
\right) \right)\ , \\
\beta_{n,m} &= \tilde{\theta}_{{\rm F},n} \tilde{\theta}_{n,m} + \tilde{\theta}_{{\rm F},m} \tilde{\theta}_{m,n} + \alpha_m \frac{\tilde{\theta}_{{\rm F},n} - \tilde{\theta}_{n,m}}{\epsilon_n - \epsilon_m \mp \omega}
\tilde{\theta}_{m,n} \tilde{\theta}_{m,n}\ ,
\end{align}
%
$\sigma$ is the broadening
energy energy, and $\tilde{\theta}_{ij}$ is the smearing scheme's approximation to the Heaviside function $\theta \left( \left( \epsilon_i - \epsilon_j \right) / \sigma \right)$.
Apart from semiconducting smearing (\textit{i.e.} the original equation above, which corresponds to the zero temperature limit),
the code offers the standard Fermi-Dirac~\cite{Mermin_1965}, Methfessel-Paxton~\cite{Methfessel_1989}, spline~\cite{Holender_1995}, and cold~\cite{Marzari_1999} smearing schemes.
Additionally, we have developed a scheme for handling arbitrary fractional occupations, which do not have to be defined by a function of the energy eigenvalues \cite{Strubbethesis}.