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<meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">I am very sorry to seem even ruder than I am, but it does not take any sophisticated code to convert an energy to a wavelength. A pocket calculator (or even paper and pencil) would do. This is explained in every elementary textbook in quantum mechanics that every user of every sophisticated code is strongly advised to study before even thinking of doing a quantum mechanics calculation of any sort. Stefano Baroni<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 29 Apr 2022, at 12:41, Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" class="">vivekppn@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="gmail_default" style="font-family:verdana,sans-serif">Dear Iurii,<br clear="all" class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">Thank you very much for your prompt response. </div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">The provided paper is very useful. I have gone through the paper and the absorption graph of "Photon energy (eV) vs Absorption", but the study I am doing will require "Wavelength (nm) vs Absorption". I want your thoughts on, if I can make use of turbo_eels.x method to produce the graph such as "Wavelength (nm) vs Absorption" to study the absorption properties of the material. Because others have studied/predicted their materials absorption properties using the wavelength graph. I want to compare my absorption properties with them.</div><div class=""><div dir="ltr" data-smartmail="gmail_signature" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px" class=""><span style="background-color: transparent; font-family: "times new roman", serif;" class=""><br class=""></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class="">Kind Regards,</span><br class=""></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek C</font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><br class=""></font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">__________________________________</font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">PhD researcher</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><span lang="EN-US" class="">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)" class=""></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif" class=""><span lang="EN-US" class=""><font class="">National University of Ireland Galway,</font><font color="#3366ff" class=""> </font></span></font><span style="font-family: verdana, sans-serif; background-color: transparent;" class="">Ireland</span></p></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank" class="">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ" class=""><br class=""></div></div></div></div></div></div></div></div></div></div><br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank" class="">vivekppn@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><div class="gmail_default" style="font-family:verdana,sans-serif">Hello Everyone,<br clear="all" class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">I tried to predict the absorption spectrum properties of pure and TM cations -doped TiO2 by using turbo_davidson, turbo_lanczos, and epsilon.x methods. But I could not bring results due to multiple issues with TDDFT (i.e., PPs issues and metallic properties of the material issues, etc). To study the absorption spectrum of TiO2, I used turbo_eels.x method and produced fine graphs (wavelength vs absorption) whose values (such as maximum absorption point and absorption edge) are in good agreement with existing DFT work. </div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">I'm wondering if I can use this absorption spectrum results in a research paper. If any of you have done something similar (such as developing an absorption spectrum using the turbo_eels.x approach) in your DFT work and had it published in a journal, I request you please email me with more details so that I can use it for citation. It would be very helpful for me in my research.</div><div class="gmail_default" style="font-family:verdana,sans-serif"> </div><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class="">T<span class="gmail_default" style="font-family:verdana,sans-serif">hanking you.</span></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class=""><span class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></span></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class=""><span class="gmail_default" style="font-family:verdana,sans-serif"></span>Kind Regards,</span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">PhD researcher</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><span lang="EN-US" class="">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)" class=""></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif" class=""><span lang="EN-US" class=""><font class="">National University of Ireland Galway,</font><font color="#3366ff" class=""> </font></span></font><span style="font-family: verdana, sans-serif; background-color: transparent;" class="">Ireland</span></p></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank" class="">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ" class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div>
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<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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