<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Aug 7, 2009, at 9:09 AM, Michael Sullivan wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>I was looking into this a bit this week…<br><br>If I understand it correctly, both YAMBO and SaX can perform GW calculations. Is there any reason to use one over the other and in what situations?<br><br>By the way, information about SaX can be found here: <a href="http://www.sax-project.org/">http://www.sax-project.org/</a><br></div></blockquote><div><br></div>Y<font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 14px;">ou are right, Mike. Both yambo and sax have gw/bse capabilities. I think it is an exciting opportunity for the QE community to give both codes a try, and a great opportuniy for their respective developers' groups to get feedback from us.</span></font></div><div><font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font></div><div><font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 14px;">As for the announced GW/tddft capabilities in QE. They are both on their way, and they will address a different target from yambo and sax. The tddft module in QE implements a new Lanczos approach to time-dependent density-functional (perturbation) theory, particularly designed to cope with large systems (several hundreds atoms). See: JChemPhys 128, 154105 ( 2008). Our implementation of GW will be based on new algorithms to address large systems (a few hundreds atoms). see: PRB 79, 201104 (2009), and to be published. Both codes will presumably have fewer features/capabilities than generalist codes such as sax/yambo.</span></font></div><div><font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font></div><div><font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 14px;">Stay tuned!</span></font></div><div><font class="Apple-style-span" size="4"><span class="Apple-style-span" style="font-size: 14px;">SB</span></font></div><div><br></div><div><br></div><div>Both modules will be made available in the next few weeks/months (Q4-2009)<br><blockquote type="cite"><div><br>Mike Sullivan<br>Institute of High Performance Computing, Singapore<br><a href="http://www.sullivan.sg/">http://www.sullivan.sg/</a><br><br>From: pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] On Behalf Of xirainbow<br>Sent: Friday, August 07, 2009 12:56 PM<br>To: Jiayu Dai; PWSCF Forum<br>Subject: Re: [Pw_forum] TDDFT and GW<br><br>Dear Jiayu Dai：<br>It's so exciting to see the new release of espresso-4.1, and a lot of new parts in<br>the code. But i would like to know if it includes the parts of TDDFT and GW? They<br>have been discussed a lot before, and expected to be done soon?<br><br>As I only use 4.0.5, I do not know whether QE 4.1can perform GW and TDDFT calculation.<br>If you want to do GW and TDDFT righti now, you can try Yambo.<br>Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo can take PWscf output files as its input file and do GW and TDDFT calculation. And Yambo is free. You can find it here http://www.yambo-code.org/index.php .<br>From you address, I know you are Chinese. You can visit blog.sina.com.cn/nkasir to find some information about Yambo installaiton.<br><br>--<br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br><br>This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.<br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="font-size: 14px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></body></html>