started basis set

diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex
index 2aa0e3e5ff8f6c5d57041da5fa2167b3eb94717a..3bc9527e8ca4dc9b76042a7727988e52a9a4abfc 100644 (file)
--- a/posic/thesis/basics.tex
+++ b/posic/thesis/basics.tex
@@ -368,7 +368,7 @@ n(\vec{r})=\sum_{i=1}^N |\Phi_i(\vec{r})|^2
 \text{ ,}
 \label{eq:basics:kse3}
 \end{equation}
-where the local exchange-correlation potential $V_{\text{xc}}(\vec{r})$ is the partial derivative of the exchange-correlation functional $E_{\text{xc}}[n(vec{r})]$ with respect to the charge density $n(\vec{r})$ for the ground-state $n_0(\vec{r})$.
+where the local exchange-correlation potential $V_{\text{xc}}(\vec{r})$ is the partial derivative of the exchange-correlation functional $E_{\text{xc}}[n(\vec{r})]$ with respect to the charge density $n(\vec{r})$ for the ground-state $n_0(\vec{r})$.
 The first term in equation \eqref{eq:basics:kse1} corresponds to the kinetic energy of non-interacting electrons and the second term of equation \eqref{eq:basics:kse2} is just the Hartree contribution to the interaction energy.
 %\begin{equation}
 %V_{\text{xc}}(\vec{r})=\frac{\partial}{\partial n(\vec{r})}
@@ -387,18 +387,18 @@ The $\Phi_i(\vec{r})$ are used to obtain a new expression for $n(\vec{r})$.
 These steps are repeated until the initial and new density are equal or reasonably converged.
 
 Again, it is worth to note that the KS equations are formally exact.
-Assuming exact functionals $E_{\text{xc}}[n(vec{r})]$ and potentials $V_{\text{xc}}(\vec{r})$ all many-body effects are included.
+Assuming exact functionals $E_{\text{xc}}[n(\vec{r})]$ and potentials $V_{\text{xc}}(\vec{r})$ all many-body effects are included.
 Clearly, this directs attention to the functional, which now contains the costs involved with the many-electron problem.
 
 \subsection{Approximations for exchange and correlation}
 \label{subsection:ldagga}
 
 As discussed above, the HK and KS formulations are exact and so far no approximations except the adiabatic approximation entered the theory.
-However, to make concrete use of the theory, effective approximations for the exchange and correlation energy functional $E_{\text{xc}}[n(vec{r})]$ are required.
+However, to make concrete use of the theory, effective approximations for the exchange and correlation energy functional $E_{\text{xc}}[n(\vec{r})]$ are required.
 
-Most simple and at the same time remarkably useful is the approximation of $E_{\text{xc}}[n(vec{r})]$ by a function of the local density \cite{kohn65}
+Most simple and at the same time remarkably useful is the approximation of $E_{\text{xc}}[n(\vec{r})]$ by a function of the local density \cite{kohn65}
 \begin{equation}
-E^{\text{LDA}}_{\text{xc}}[n(vec{r})]=\int\epsilon_{\text{xc}}(n(\vec{r}))n(\vec{r}) d\vec{r}
+E^{\text{LDA}}_{\text{xc}}[n(\vec{r})]=\int\epsilon_{\text{xc}}(n(\vec{r}))n(\vec{r}) d\vec{r}
 \text{ ,}
 \label{eq:basics:xca}
 \end{equation}
@@ -411,17 +411,17 @@ Although LDA is known to overestimate the cohesive energy in solids by \unit[10-
 
 More accurate approximations of the exchange-correlation functional are realized by the introduction of gradient corrections with respect to the density \cite{kohn65}.
 Respective considerations are based on the concept of an exchange-correlation hole density describing the depletion of the electron density in the vicinity of an electron.
-The averaged hole density can be used to give a formally exact expression for $E_{\text{xc}}[n(vec{r})]$ and an equivalent expression \cite{kohn96,kohn98}, which makes use of the electron density distribution $n(~\vec{r})$ at positions $~\vec{r}$ near $\vec{r}$, yielding the form
+The averaged hole density can be used to give a formally exact expression for $E_{\text{xc}}[n(\vec{r})]$ and an equivalent expression \cite{kohn96,kohn98}, which makes use of the electron density distribution $n(\tilde{\vec{r}})$ at positions $\tilde{\vec{r}}$ near $\vec{r}$, yielding the form
 \begin{equation}
-E_{\text{xc}}[n(vec{r})]=\int\epsilon_{\text{xc}}(\vec{r};[n(~\vec{r})])n(\vec{r}) d\vec{r}
+E_{\text{xc}}[n(\vec{r})]=\int\epsilon_{\text{xc}}(\vec{r};[n(\tilde{\vec{r}})])n(\vec{r}) d\vec{r}
 \end{equation}
-for the exchange-correlation energy, where $\epsilon_{\text{xc}}(\vec{r};[n(~\vec{r})])$ becomes a nearsighted functional of $n(~\vec{r})$.
-Expressing $n(~\vec{r})$ in a Taylor series, $\epsilon_{\text{xc}}$ can be thought of as a function of coefficients, which correspond to the respective terms of the expansion.
+for the exchange-correlation energy, where $\epsilon_{\text{xc}}(\vec{r};[n(\tilde{\vec{r}})])$ becomes a nearsighted functional of $n(\tilde{\vec{r}})$.
+Expressing $n(\tilde{\vec{r}})$ in a Taylor series, $\epsilon_{\text{xc}}$ can be thought of as a function of coefficients, which correspond to the respective terms of the expansion.
 Neglecting all terms of order $\mathcal{O}(\nabla n(\vec{r})$ results in the functional equal to LDA, which requires the function of variable $n$.
 Including the next element of the Taylor series introduces the gradient correction to the functional, which requires the function of variables $n$ and $|\nabla n|$.
-This is called the generalized gradient approximation (GGA), which expresses the exchange-correlation energy density as a function of the local density and the local gradient of the density.
+This is called the generalized gradient approximation (GGA), which expresses the exchange-correlation energy density as a function of the local density and the local gradient of the density
 \begin{equation}
-E^{\text{GGA}}_{\text{xc}}[n(vec{r})]=\int\epsilon_{\text{xc}}(n(\vec{r}),|\nabla n(\vec{r})|)n(\vec{r}) d\vec{r}
+E^{\text{GGA}}_{\text{xc}}[n(\vec{r})]=\int\epsilon_{\text{xc}}(n(\vec{r}),|\nabla n(\vec{r})|)n(\vec{r}) d\vec{r}
 \text{ .}
 \end{equation}
 These functionals constitute the simplest extensions of LDA for inhomogeneous systems.
@@ -429,6 +429,10 @@ At modest computational costs gradient-corrected functionals very often yield mu
 
 \subsection{Plane-wave basis set}
 
+Practically, the KS equations are non-linear partial differential equations that are iteratively solved.
+The one-electron KS wave functions can be represented in different basis sets.
+
+
 \subsection{Pseudopotentials}
 
 \subsection{Brillouin zone sampling}