https://beta.vasp.at/wiki/index.php?action=history&feed=atom&title=LFOCKSTDLFOCKSTD - Revision history2026-04-23T14:57:37ZRevision history for this page on the wikiMediaWiki 1.43.8https://beta.vasp.at/wiki/index.php?title=LFOCKSTD&diff=30680&oldid=prevKaltakm: Created page with "{{DISPLAYTITLE:LFOCKSTD}} {{TAGDEF|LFOCKSTD|[logical]|.FALSE.}} Description: {{TAG|LFOCKSTD}} uses exact one-centre density terms for the exact exchange part of the total energy and RPA forces. ---- {{NB|mind|Avaliable as of 6.5.2.}} This feature is availabe for low-scaling ACFDT/random-phase-approximation (RPA) and GW calculations, i.e. {{TAG|ALGO}}=ACFDTR, RPAR, EVGW0R, GWR. If selected, exact one-center terms in the electronic densit..."2025-05-02T13:00:52Z<p>Created page with "{{DISPLAYTITLE:LFOCKSTD}} {{TAGDEF|LFOCKSTD|[logical]|.FALSE.}} Description: {{TAG|LFOCKSTD}} uses exact one-centre density terms for the exact exchange part of the total energy and RPA forces. ---- {{NB|mind|Avaliable as of 6.5.2.}} This feature is availabe for low-scaling <a href="/wiki/ACFDT/RPA_calculations" title="ACFDT/RPA calculations"> ACFDT/random-phase-approximation (RPA)</a> and <a href="/wiki/GW_calculations" class="mw-redirect" title="GW calculations">GW calculations</a>, i.e. {{TAG|ALGO}}=ACFDTR, RPAR, EVGW0R, GWR. If selected, exact one-center terms in the electronic densit..."</p>
<p><b>New page</b></p><div>{{DISPLAYTITLE:LFOCKSTD}}<br />
{{TAGDEF|LFOCKSTD|[logical]|.FALSE.}}<br />
<br />
Description: {{TAG|LFOCKSTD}} uses exact one-centre density terms for the exact exchange part of the total energy and RPA forces.<br />
----<br />
{{NB|mind|Avaliable as of 6.5.2.}}<br />
This feature is availabe for low-scaling [[ACFDT/RPA_calculations| ACFDT/random-phase-approximation (RPA)]] and [[GW calculations]], i.e. {{TAG|ALGO}}=ACFDTR, RPAR, EVGW0R, GWR. <br />
<br />
If selected, exact one-center terms in the electronic density for the exact exchange (EXX) component of RPA total energies and forces are selected. <br />
This restores the agreement of <code>FHF</code> with the result obtained in the [[ACFDT/RPA_calculations#EXX-inline-ref|step wise computation of the total energy]]. <br />
<br />
It is strongly recommended to activate LFOCKSTD for all GW and RPA calculations starting from version 6.5.2. <br />
<br />
In earlier versions, one-center density contributions of EXX can be treated only with shape and electrostatic multipole reconstruction using {{TAG|LMAXFOCKAE}}.<br />
== Related tags and articles ==<br />
{{TAG|LRPAFORCE}}<br />
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[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]] [[Category:ACFDT]][[Category:Low-scaling GW and RPA]]</div>Kaltakm