Miguel Caro at 06:10, 27 July 2021

2021-07-27T06:10:35Z

Miguel Caro: Created page with "Van der Waals corrections or dispersion corrections usually refer to the corrections to the mean-field energy and forces predicted by density functional theory (DF..."

2021-07-26T10:44:21Z

Created page with "Van der Waals corrections or dispersion corrections usually refer to the corrections to the mean-field energy and forces predicted by density functional theory (DF..."

New page

[[Van der Waals corrections]] or [[dispersion corrections]] usually refer to the corrections to the mean-field energy and forces predicted by [[density functional theory]] (DFT), which usually lack long-range interactions due to dynamical fluctuations in the charge distributions. In '''TurboGAP''', these interactions can be accounted for via either of two general methods. The simplest one is by adding a fixed tabulated pair-wise interaction between atomic species which does not depend on the local atomic environments; this is done via a [[core potential]] and will not be covered in this page. The second method relies on using a preexisting approach to adding [[van der Waals corrections]], and is invoked via the <code>[[vdw_type]]</code> keyword. Below you will find the different [[vdW correction]] methods currently available in '''TurboGAP'''.

== Tkatchenko-Scheffler method ==

'''WARNING: section currently under construction'''

Relevant [[input file]] tags: <code>[[vdw_type]]</code>; <code>[[vdw_rcut]]</code>; <code>[[vdw_sr]]</code>; <code>[[vdw_d]]</code>; <code>[[vdw_c6_ref]]</code>; <code>[[vdw_r0_ref]]</code>; <code>[[vdw_alpha0_ref]]</code>.

← Older revision		Revision as of 06:10, 27 July 2021
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−	[[Van der Waals corrections]] or [[dispersion corrections]] usually refer to the corrections to the mean-field energy and forces predicted by [[density functional theory]] (DFT), which usually lack long-range interactions due to dynamical fluctuations in the charge distributions. In '''TurboGAP''', these interactions can be accounted for via either of two general methods. The simplest one is by adding a fixed tabulated pair-wise interaction between atomic species which does not depend on the local atomic environments; this is done via a [[core potential]] and will not be covered in this page. The second method relies on using a preexisting approach to adding [[van der Waals corrections]], and is invoked via the <code>[[vdw_type]]</code> keyword. Below you will find the different [[vdW correction]] methods currently available in '''TurboGAP'''.	+	[[Van der Waals corrections]] or '''dispersion corrections''' usually refer to the corrections to the mean-field energy and forces predicted by [[density functional theory]] (DFT), which usually lack long-range interactions due to dynamical fluctuations in the charge distributions. In '''TurboGAP''', these interactions can be accounted for via either of two general methods. The simplest one is by adding a fixed tabulated pair-wise interaction between atomic species which does not depend on the local atomic environments; this is done via a [[core potential]] and will not be covered in this page. The second method relies on using a preexisting approach to adding ''van der Waals corrections'', and is invoked via the <code>[[vdw_type]]</code> keyword. Below you will find the different vdW correction methods currently available in '''TurboGAP'''.

	== Tkatchenko-Scheffler method ==		== Tkatchenko-Scheffler method ==

Van der Waals corrections - Revision history

Miguel Caro at 06:10, 27 July 2021

Miguel Caro: Created page with "Van der Waals corrections or dispersion corrections usually refer to the corrections to the mean-field energy and forces predicted by density functional theory (DF..."