first sent away beta version

[lectures/latex.git] / posic / thesis / basics.tex

diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex
index 243d262..d7e97cf 100644 (file)
--- a/posic/thesis/basics.tex
+++ b/posic/thesis/basics.tex
@@ -19,8 +19,7 @@ The method used to investigate migration pathways to identify the prevalent diff
 \section{Molecular dynamics simulations}
 \label{section:md}
 
-% todo
-% rewrite!
+% todo - rewrite md intro chapter
 
 \begin{quotation}
 \dq We may regard the present state of the universe as the effect of the past and the cause of the future. An intellect which at any given moment knew all of the forces that animate nature and the mutual positions of the beings that compose it, if this intellect were vast enough to submit the data to analysis, could condense into a single formula the movement of the greatest bodies of the universe and that of the lightest atom; for such an intellect nothing could be uncertain and the future just like the past would be present before its eyes.\dq{}
@@ -641,7 +640,7 @@ By this, high forces, which might enable the system to overcome barriers of the
 \section{Migration paths and diffusion barriers}
 \label{section:basics:migration}
 
-Investigating diffusion mechanisms is based on determining migration paths inbetween two local minimum configurations of an atom at different locations in the lattice.
+Investigating diffusion mechanisms is based on determining migration paths in between two local minimum configurations of an atom at different locations in the lattice.
 During migration, the total energy of the system increases, traverses at least one maximum of the configurational energy and finally decreases to a local minimum value.
 The maximum difference in energy is the barrier necessary for the respective migration process.
 The path exhibiting the minimal energy difference determines the diffusion path and associated diffusion barrier and the maximum configuration turns into a saddle point configuration.
@@ -672,7 +671,5 @@ Structures of maximum configurational energy do not necessarily constitute saddl
 Whether a saddle point configuration and, thus, the minimum energy path is obtained by the CRT method, needs to be verified by caculating the respective vibrational modes.
 Modifications used to add the CRT feature to the VASP code and a short instruction on how to use it can be found in appendix \ref{app:patch_vasp}.
 
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-% advantages of pw basis with respect to hellmann feynman forces / pulay forces
-% crt sketch needs increased text
+% todo - advantages of pw basis concenring hf forces + inc font in crt sketch