fromJ

thesis/2_Introduction/introduction.tex

@@ -1363,12 +1363,8 @@ $N$ replicas ($C_i, i = 1, 2, ..., N$) of the same system are simulated in paral
 The time evolution of each replica is independent with each other but exchanges of configurations between adjacent
 replicas $C_i$ and $C_j$, where $T_i < T_j$ and $i = j - 1$ are permitted at regular time intervals. 
 The choice of the extreme temperatures $T_1$ and $T_N$ is very important for the algorithm to be optimal.
-The lowest temperature ($T_1$) should be the one at which usual simulations are blocked and the highest
+The lowest temperature ($T_1$) should be the one at which usual simulations are blocked in basins and the highest temperature ($T_N$) should be chosen so that all significant energy barriers can be overcome during the simulation. Moreover, the temperatures between $T_1$ and $T_N$ must be chosen to lead to sufficient overlap between the density of states of the adjacent replicas. Indeed, if this overlap is too small, the probability of exchange is very low, which makes the PTMD simulations inefficient and leads to a bad exploration of the PES.
-temperature ($T_N$) should be chosen so that all significant energy barriers can be overcome during the
+In contrast, if the overlap is too large, a large significant of redundant information will be produced, which will
-simulation. Moreover, the temperatures between $T_1$ and $T_N$ must be chosen to lead to sufficient overlap
-between the density of states of the adjacent replicas. Indeed, if this overlap is too small, the probability of
-exchange is very low, which makes the PTMD simulations inefficient and leads to a bad exploration of the PES.
-In contrast, if the overlap is too large, a large amount of redundant information will be produced, which will
 cost unnecessary computational resources.  Configurations between two neighbouring replicas at different
 $T$ are exchanged based on the Metropolis–Hastings criterion with probability: 
 \begin{align}
@@ -1400,7 +1396,7 @@ all particles can be renormalized as follows:
 %=======
 %>>>>>>> 92023a10c3aa8b7dc4ace43987c1d571fb99a738
 
-\textbf{Global Optimization} refers  to the determination of the lowest energy point on a PES, \textit{i.e.} the global minimum. As this latter usually
+\textbf{Global optimization} refers  to the determination of the lowest energy point on a PES, \textit{i.e.} the global minimum. As this latter usually
 includes a large number of stationary points, it is not straightforward to find the global minimum.  Local optimization methods do not
 make it possible to cross the energy barriers between local minima. Therefore, a global optimization scheme such as MD or Monte Carlo
 simulations is needed to perform a more exhaustive exploration of the PES to get to the lowest energy minimum. 

thesis/6_backmatter/references.bib

@@ -1477,7 +1477,7 @@ year = {2010}}
 	Year = {1976}}
 
  @article{Stegmaier2011,
-  title={A Bronze Matryoshka: The Discrete Intermetalloid Cluster [Sn@Cu$_{12}$@Sn$_{20}$]$_{12}^-$ -in the Ternary Phases A$_{12}$Cu$_{12}$Sn$_{21}$ (A= Na, K)},
+  title={A Bronze Matryoshka: The Discrete Intermetalloid Cluster [Sn@Cu$_{12}$@Sn$_{20}$]$_{12}^-$ in the Ternary Phases A$_{12}$Cu$_{12}$Sn$_{21}$ (A= Na, K)},
   author={Stegmaier, Saskia and Fässler, Thomas F},
   journal={J. Am. Chem. Soc.},
   volume={133},

thesis/thesis.log

@@ -1,4 +1,4 @@
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+This is pdfTeX, Version 3.14159265-2.6-1.40.20 (TeX Live 2019) (preloaded format=pdflatex 2019.10.4)  15 JUN 2021 19:54
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