HILLS H: Difference between revisions

Revision as of 09:29, 6 April 2022

HILLS_H = [Real]
Default: HILLS_H = $10^{-3}$

Description: HILLS_H specifies the height of the Gaussian hill (in eV) used in metadynamics (in case VASP was compiled with -Dtbdyn).

In metadynamics (MDALGO=11 | 21), the bias potential is given as

{\tilde {V}}(t,\xi )=h\sum _{i=1}^{\lfloor t/t_{G}\rfloor }\exp {\left\{-{\frac {|\xi ^{(t)}-\xi ^{(i\cdot t_{G})}|^{2}}{2w^{2}}}\right\}}.

Thre parameters (HILLS_H, HILLS_W, and HILLS_BIN) must be provided by the user.

The height of the Gaussian hills $h$ (in eV) is set by HILLS_H.

@@ Line 3: / Line 3: @@
 Description: {{TAG|HILLS_H}} specifies the height of the Gaussian hill (in eV) used in metadynamics (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
 ----
-In [[MDALGO#Metadynamics|metadynamics]] ({{TAG|MDALGO}}=11 {{!}} 21), the parameters for bias potential ({{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}}) must be provided by the user.
+In [[Metadynamics|metadynamics]] ({{TAG|MDALGO}}=11 {{!}} 21), the bias potential is given as
+:<math>
+\tilde{V}(t,\xi) = h \sum_{i=1}^{\lfloor t/t_G \rfloor} \exp{\left\{ -\frac{|\xi^{(t)}-\xi^{(i \cdot t_G)}|^2}{2
+w^2} \right\}}.
+</math>
+Thre parameters ({{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}}) must be provided by the user.
-The height of the Gaussian hills (in eV) used in the [[MDALGO#Metadynamics|metadynamics]] is set by means of the {{TAG|HILLS_H}}-tag.
+The height of the Gaussian hills <math>h</math> (in eV) is set by {{TAG|HILLS_H}}.
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