ESTOP - Revision history

Huebsch at 14:44, 20 February 2024

2024-02-20T14:44:19Z

← Older revision		Revision as of 14:44, 20 February 2024
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	----		----

	[[Category:INCAR tag]][[Category:MP2~~]][[Category:VASP6~~]]		[[Category:INCAR tag]][[Category:MP2]]

Karsai at 14:13, 8 April 2022

2022-04-08T14:13:55Z

← Older revision		Revision as of 14:13, 8 April 2022
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	See [[Stochastic_LTMP2\|this tutorial]] for more Information about Laplace transformed MP2.		See [[Stochastic_LTMP2\|this tutorial]] for more Information about Laplace transformed MP2.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|ALGO}},		{{TAG\|ALGO}},
	{{TAG\|LMP2LT}},		{{TAG\|LMP2LT}},
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	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:MP2]][[Category:VASP6]]		[[Category:INCAR tag]][[Category:MP2]][[Category:VASP6]]

Kaltakm: Created page with "{{TAGDEF|ESTOP|[real]}} {{DEF|ESTOP|0.05| }} Description: {{TAG|ESTOP}} specifies the stop condition for stochastic MP2.{{cite|Schaefer:JCP2017}} ---- {{TAGBL|ESTOP}} define..."

2020-02-24T14:34:30Z

Created page with "{{TAGDEF|ESTOP|[real]}} {{DEF|ESTOP|0.05| }} Description: {{TAG|ESTOP}} specifies the stop condition for stochastic MP2.{{cite|Schaefer:JCP2017}} ---- {{TAGBL|ESTOP}} define..."

New page

{{TAGDEF|ESTOP|[real]}}
{{DEF|ESTOP|0.05| }}

Description: {{TAG|ESTOP}} specifies the stop condition for stochastic MP2.{{cite|Schaefer:JCP2017}}

----
{{TAGBL|ESTOP}} defines the energy accuracy in units of eV for each individual tau-point of the two individual MP2 energy contributions (direct MP2 term + exchange MP2 term). Since the statistical errors of each contribution is independent, the standard deviation of the MP2 energy can be estimated as

<math>
\sigma = \texttt{ESTOP} * \sqrt{2 \cdot \texttt{NOMEGA}} \;.
</math>

According to our experience, the error of the resulting MP2 energy can then be safely estimated by <math>\pm 2 \sigma</math>.

Thus, if you require an MP2 energy with a maximum error of <math>\Delta</math>, you should set

<math>
\texttt{ESTOP} = \frac{\Delta}{2 \cdot \sqrt{2 \cdot \texttt{NOMEGA}}} \;.
</math>

See [[Stochastic_LTMP2|this tutorial]] for more Information about Laplace transformed MP2.

== Related Tags and Sections ==
{{TAG|ALGO}},
{{TAG|LMP2LT}},
{{TAG|LSMP2LT}},
{{TAG|NOMEGA}},
{{TAG|NSTORB}}

----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]][[Category:MP2]][[Category:VASP6]]