On Aug 7, 2009, at 9:09 AM, Michael Sullivan wrote: > I was looking into this a bit this week? > > 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? > > By the way, information about SaX can be found here: > http://www.sax-project.org/
You 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. 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. Stay tuned! SB Both modules will be made available in the next few weeks/months (Q4-2009) > > Mike Sullivan > Institute of High Performance Computing, Singapore > http://www.sullivan.sg/ > > From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] > On Behalf Of xirainbow > Sent: Friday, August 07, 2009 12:56 PM > To: Jiayu Dai; PWSCF Forum > Subject: Re: [Pw_forum] TDDFT and GW > > Dear Jiayu Dai? > It's so exciting to see the new release of espresso-4.1, and a lot > of new parts in > the code. But i would like to know if it includes the parts of TDDFT > and GW? They > have been discussed a lot before, and expected to be done soon? > > As I only use 4.0.5, I do not know whether QE 4.1can perform GW and > TDDFT calculation. > If you want to do GW and TDDFT righti now, you can try Yambo. > 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 . > From you address, I know you are Chinese. You can visit > blog.sina.com.cn/nkasir to find some information about Yambo > installaiton. > > -- > ____________________________________ > Hui Wang > School of physics, Nankai University, Tianjin, China > > 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. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090807/5c4bc9f4/attachment.htm
