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Latest revision as of 19:54, 2 May 2025

Welcome to ES Lab Wiki

Code Development

Numerical HF video

Code working status

Embedding SIC into density functional calculations for large-scale SIC calculations -Dr.Chang (UTEP)

Tutorials

Usage of basis converter for NRLMOL

How to install Libnxc

Usage of ECP on blockmesh code

Magnetic Anisotropy Calculation

Plotting density of states

Tutorial: how to run vibrational calculation

requesting TACC allocation

Git instructions

cp2k

FLOSIC seminar talks

Here we will add past seminar talks

https://www.youtube.com/watch?v=bcYta8eS8rQ : Embedding SIC into density functional calculations for large-scale SIC calculations -Dr.Chang (UTEP)

https://www.youtube.com/watch?v=8J_Yba4Atj4 : Walkthrough of FLOSIC code in NERSC Perlmutter-Selim (UTEP)

https://www.youtube.com/watch?v=n_sPJNcpErI : Updating FLOSIC's Documentation with Sphinx: A User-Friendly tool for Documentation Generation-Angel.

https://www.youtube.com/watch?v=PCxEousSqyM : Applications of Many-Body Methods: A Synopsis of My Projects-Yashpal (CMU)

https://www.youtube.com/watch?v=kumwndjoGN0 : Energetics of Transition Metal Molecules - Rohan (Temple)

https://youtu.be/qKCpP_48gv0 : New features and changes in NRLMOL code

https://youtu.be/RsrYCYsQ7f8 : Self-Interaction Correction for Solvated Anions

https://youtu.be/FFTMa0qP2xU : Strong correlation in molecular dimers

https://youtu.be/bcYta8eS8rQ : Embedding SIC into density functional calculations for large-scale SIC calculations

https://youtu.be/Qx9cQunPi78 : How do you not lose your mind with FLOSIC transition metal applications?

Projects

LSIC (This page is visible publically)

Selectively orbital scaling self-interaction correction (SOSIC)

Wiki Test page

Test page

This wiki is powered by MediaWiki

Consult the User's Guide for information on using the wiki software.

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-<div id="mainpage"></div>
+<strong>Welcome to ES Lab Wiki</strong>
-<!-- Beginning of header section -->
-{|style="width:100%;margin-top:+.7em;background-color:#ff8f05;border:1px solid #ccc"
-|style="width:56%;color:#000"|
-{|style="width:280px;border:solid 0px;background:none"
-|-
-|style="width:280px;text-align:center;white-space:nowrap;color:#000" |
-<!--
-[[Image:ud_seal.jpg|left|120px]] <div style="font-size:160%;border:none;margin: 0;padding:.1em;color:#000">Welcome </div>
--->
-|}<!-- Portals Follow -->
-|style="width:11%;font-size:95%;color:#000"|
-|}<!-- End Portals -->
-{|style="width:100%;background:none;margin:-.8em 0 -.7em 0"
-|style="font-size:95%;text-align:left;white-space:nowrap;color:#000"| [[About|Wiki goals]]
-|style="font-size:95%;padding:10px 0;margin:0px;text-align:right;white-space:nowrap;color:#000"| [[Help:Contents|Help]] '''·''' [http://en.wikibooks.org/wiki/LaTeX WikiLaTeX] '''·''' [http://www.onelook.com/ Dictionary]
-|}
-<!-- End of header section / beginning of left-column -->
-{|style="border-spacing:8px;margin:0px -8px"
-|class="MainPageBG" style="width:55%;border:1px solid ##ffffff;background-color:#ffffff;vertical-align:top;color:#000"|
-{|width="100%" cellpadding="2" cellspacing="5" style="vertical-align:top;background-color:#ffffff;"
-! <h2 style="margin:0;background-color:#ff8f05;font-size:120%;font-weight:bold;border:1px solid #ffffff;text-align:left;color:#000;padding:0.2em 0.4em;">About ES lab</h2>
-|-
-|style="color:#000"|Our group conducts research on .....  ]
-*[[Media:crazy_fod.pdf|fodstuff]]
-*[http://.....  more fod stuff]
+== Code Development ==
-Our research is supported by DOE
+* [[Numerical HF video]]
-|-
+* [[Code working status]]
-! <h2 style="margin:0;background:#ff8f05;font-size:120%;font-weight:bold;border:1px solid #ffffff;text-align:left;color:#000;padding:0.2em 0.4em;">Research Highlights</h2>
-|-
-|style="color:#000"|{{POD}}
-|-
-|}
-<!-- Start of right-column -->
+* [[Embedding SIC into density functional calculations for large-scale SIC calculations -Dr.Chang (UTEP)]]
-|class="MainPageBG" style="width:45%;border:1px solid #cedff2;background-color:#f5faff;vertical-align:top"|
-{| width="100%" cellpadding="2" cellspacing="5" style="vertical-align:top;background-color:#f5faff"
-! <h2 style="margin:0;background-color:#cedff2;font-size:120%;font-weight:bold;border:1px solid #a3b0bf;text-align:left;color:#000;padding:0.2em 0.4em;">News</h2>
-|-
-|style="color:#000"|{{News:}}
-|-
-! <h2 style="margin:0;background:#cedff2;font-size:120%;font-weight:bold;border:1px solid #a3b0bf;text-align:left;color:#000;padding:0.2em 0.4em;">Recently Completed Projects</h2>
-|-
-|style="color:#000"|{{Recently Completed Projects:}}
-|-
-|}
+== Tutorials ==
-|}
+* [https://quantum.utep.edu/wiki/index.php?title=Basis_set_conversion_for_NRLMOL&action=edit&redlink=1 Usage of basis converter for NRLMOL]
+* [[How to install Libnxc]]
+* [https://quantum.utep.edu/wiki/index.php?title=ECP_for_higer_functions_(f_and_g)_on_implicit_none_blockmesh Usage of ECP on blockmesh code]
-<strong>MediaWiki has been installed.</strong>
+* [https://quantum.utep.edu/wiki/index.php?title=Magnetic_Anisotropy_Calculation Magnetic Anisotropy Calculation]
+* [[Plotting density of states]]
+* [[Tutorial: how to run vibrational calculation]]
+* [[requesting TACC allocation]]
+* [[Git instructions]]
+* [[cp2k]]
+== FLOSIC seminar talks ==
+* Here we will add past seminar talks
+https://www.youtube.com/watch?v=bcYta8eS8rQ : Embedding SIC into density functional calculations for large-scale SIC calculations -Dr.Chang (UTEP)
+https://www.youtube.com/watch?v=8J_Yba4Atj4 : Walkthrough of FLOSIC code in NERSC Perlmutter-Selim (UTEP)
+https://www.youtube.com/watch?v=n_sPJNcpErI : Updating FLOSIC's Documentation with Sphinx: A User-Friendly tool for Documentation Generation-Angel.
+https://www.youtube.com/watch?v=PCxEousSqyM : Applications of Many-Body Methods: A Synopsis of My Projects-Yashpal (CMU)
+https://www.youtube.com/watch?v=kumwndjoGN0 : Energetics of Transition Metal Molecules - Rohan (Temple)
+https://youtu.be/qKCpP_48gv0 : New features and changes in NRLMOL code
+https://youtu.be/RsrYCYsQ7f8 : Self-Interaction Correction for Solvated Anions
+https://youtu.be/FFTMa0qP2xU : Strong correlation in molecular dimers
+https://youtu.be/bcYta8eS8rQ : Embedding SIC into density functional calculations for large-scale SIC calculations
+https://youtu.be/Qx9cQunPi78 : How do you not lose your mind with FLOSIC transition metal applications?
+== Projects ==
+* [https://quantum.utep.edu/wiki/index.php?title=Local_SIC LSIC] (This page is visible publically)
+* [https://quantum.utep.edu/wiki/index.php?title=Selective_orbital_scaling_self-interaction_correction_(SOSIC) Selectively orbital scaling self-interaction correction (SOSIC)]
+== Wiki Test page ==
+* [https://quantum.utep.edu/wiki/index.php?title=Test_project Test page]
+<strong>This wiki is powered by MediaWiki</strong>
 Consult the [https://www.mediawiki.org/wiki/Special:MyLanguage/Help:Contents User's Guide] for information on using the wiki software.
-== Getting started ==
+== MediaWiki Getting started ==
 * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Configuration_settings Configuration settings list]
 * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:FAQ MediaWiki FAQ]
@@ Line 66: / Line 76: @@
 * [https://www.mediawiki.org/wiki/Special:MyLanguage/Localisation#Translation_resources Localise MediaWiki for your language]
 * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Combating_spam Learn how to combat spam on your wiki]
-== Project page shortcuts ==
-* [https://quantum.utep.edu/wiki/index.php?title=Test_project Test page]
-* [https://quantum.utep.edu/wiki/index.php?title=Magnetic_Anisotropy_Calculation Magnetic Anisotropy Calculation]
-* [https://quantum.utep.edu/wiki/index.php?title=Local_SIC LSIC]