Re: [Wien] Need assistance
Hi Mohammed, You may also try http://www.nextnano.com/index.php Personally, I have no experience with it ! Regards, Luis 2013/5/16 Lawal Mohammed > Hello Michael and Co, > Can you please suggest any periodic code for quantum confinement effect? > And how can confinement and surface effects be neglected, in such case > what will be implication. please elaborate. > With kind regards > Mohammed > -- > *From:* Michael Sluydts > > *To:* A Mailing list for WIEN2k users > *Sent:* Wednesday, May 15, 2013 3:49 PM > > *Subject:* Re: [Wien] Need assistance > > Hello Mohammad, > > It all depends what you want to do. Wien2k is optimal for calculating > properties of periodic structures, so it is mostly recommended for bulk. > > For confinement effects aperiodic code is recommended. However it is > unlikely you will ever be able to calculate optical properties of anything > larger than a small cluster aperiodically (extrapolation is of course a > useful tool). > > I myself do use periodic DFT to estimate surface adsorption on colloidal > quantum dots, so you'll have to pick the right tool for whatever you are > interested in. > > > Regards, > > Michael Sluydts > > > Op 15/05/2013 9:37, Lawal Mohammed schreef: > > Dear Wien2k Community, > I am a new user of Wien2k code. I want to know if it is possible to do > simulation study of quantum dots using Wien2k. Actually, I am about to > start a research on quantum dots based materials for intermediate band > solar cells. Therefore, I really need to know the potential of Wien2k > package. Could you please help me? > With kind regards > Mohammed Lawal > > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hello Mohammad, For pure non-periodic clusters you may be able to try calculating optical properties in Gaussian. I'm not sure any kind of periodic code would be able to provide you with confinement, because confinement requires constrained dimensions which you are effectively removing by infinitely repeating your unit cell. I am of course not sure whether you are studying colloidal quantum dots (nanocrystals) or the embedded kind in a semiconductor. I assume in theory you can represent some kind of quantum dot array in giant cells but once again it will become very heavy to calculate and I fear I'm not quite sure how you would get useful properties out of it. If you did that, maybe by studying the average potential variations throughout the cell you can study confinement, but I have no experience in this. If the confinement does not have to be 3-dimensional you can of course create an epitaxial structure in programs such as wien. I myself use VASP and wien for my calculations but i only look at surface adsorption so I approximate them by infinite surfaces. Another program that may be useful for semi-periodic structures is Crystal09 which seems to also be able to do 1D and 2D structures, avoiding any artefacts you get from for instance repeating a surface slab in its surface direction. You will most likely know best how your system looks like and what specific properties you need to extract useful data though. Regards, Michael Sluydts Op 16/05/2013 10:38, Lawal Mohammed schreef: Hello Michael and Co, Can you please suggest any periodic code for quantum confinement effect? And how can confinement and surface effects be neglected, in such case what will be implication. please elaborate. With kind regards Mohammed *From:* Michael Sluydts *To:* A Mailing list for WIEN2k users *Sent:* Wednesday, May 15, 2013 3:49 PM *Subject:* Re: [Wien] Need assistance Hello Mohammad, It all depends what you want to do. Wien2k is optimal for calculating properties of periodic structures, so it is mostly recommended for bulk. For confinement effects aperiodic code is recommended. However it is unlikely you will ever be able to calculate optical properties of anything larger than a small cluster aperiodically (extrapolation is of course a useful tool). I myself do use periodic DFT to estimate surface adsorption on colloidal quantum dots, so you'll have to pick the right tool for whatever you are interested in. Regards, Michael Sluydts Op 15/05/2013 9:37, Lawal Mohammed schreef: Dear Wien2k Community, I am a new user of Wien2k code. I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential of Wien2k package. Could you please help me? With kind regards Mohammed Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hello Michael and Co, Can you please suggest any periodic code for quantum confinement effect? And how can confinement and surface effects be neglected, in such case what will be implication. please elaborate. With kind regards Mohammed From: Michael Sluydts To: A Mailing list for WIEN2k users Sent: Wednesday, May 15, 2013 3:49 PM Subject: Re: [Wien] Need assistance Hello Mohammad, It all depends what you want to do. Wien2k is optimal for calculating properties of periodic structures, so it is mostly recommended for bulk. For confinement effects aperiodic code is recommended. However it is unlikely you will ever be able to calculate optical properties of anything larger than a small cluster aperiodically (extrapolation is of course a useful tool). I myself do use periodic DFT to estimate surface adsorption on colloidal quantum dots, so you'll have to pick the right tool for whatever you are interested in. Regards, Michael Sluydts Op 15/05/2013 9:37, Lawal Mohammed schreef: Dear Wien2k Community, >I am a new user of Wien2k code. I want to know if it is possible to do >simulation study of quantum dots using Wien2k. Actually, I am about to start a >research on quantum dots based materials for intermediate band solar cells. >Therefore, I really need to know the potential of Wien2k package. Could you >please help me? >With kind regards >Mohammed Lawal > > > > > >___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hi Michael and Luis, Thank you for the response. With regards Mohammed From: Luis Ogando To: A Mailing list for WIEN2k users Sent: Wednesday, May 15, 2013 7:38 PM Subject: Re: [Wien] Need assistance Hi Mohammed, Just complementing Michael's answer, in some cases, the quantum dot is so "big" that confinement and surface effects can be neglected. If this is your case, I believe that WIEN2k may be safely used. All the best, Luis 2013/5/15 Michael Sluydts Hello Mohammad, > >It all depends what you want to do. Wien2k is optimal for calculating properties of periodic structures, so it is mostly recommended for bulk. > >For confinement effects aperiodic code is recommended. However it is unlikely you will ever be able to calculate optical properties of anything larger than a small cluster aperiodically (extrapolation is of course a useful tool). > >I myself do use periodic DFT to estimate surface adsorption on colloidal quantum dots, so you'll have to pick the right tool for whatever you are interested in. > > >Regards, > >Michael Sluydts > > >Op 15/05/2013 9:37, Lawal Mohammed schreef: > >Dear Wien2k Community, >>I am a new user of Wien2k code. I want to know if it is possible to do >>simulation study of quantum dots using Wien2k. Actually, I am about to start >>a research on quantum dots based materials for intermediate band solar cells. >>Therefore, I really need to know the potential of Wien2k package. Could you >>please help me? >>With kind regards >>Mohammed Lawal >> >> >> >> >> >>___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >___ >Wien mailing list >Wien@zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hi Mohammed, Just complementing Michael's answer, in some cases, the quantum dot is so "big" that confinement and surface effects can be neglected. If this is your case, I believe that WIEN2k may be safely used. All the best, Luis 2013/5/15 Michael Sluydts > Hello Mohammad, > > It all depends what you want to do. Wien2k is optimal for calculating > properties of periodic structures, so it is mostly recommended for bulk. > > For confinement effects aperiodic code is recommended. However it is > unlikely you will ever be able to calculate optical properties of anything > larger than a small cluster aperiodically (extrapolation is of course a > useful tool). > > I myself do use periodic DFT to estimate surface adsorption on colloidal > quantum dots, so you'll have to pick the right tool for whatever you are > interested in. > > > Regards, > > Michael Sluydts > > > Op 15/05/2013 9:37, Lawal Mohammed schreef: > > Dear Wien2k Community, > I am a new user of Wien2k code. I want to know if it is possible to do > simulation study of quantum dots using Wien2k. Actually, I am about to > start a research on quantum dots based materials for intermediate band > solar cells. Therefore, I really need to know the potential of Wien2k > package. Could you please help me? > With kind regards > Mohammed Lawal > > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hello Mohammad, It all depends what you want to do. Wien2k is optimal for calculating properties of periodic structures, so it is mostly recommended for bulk. For confinement effects aperiodic code is recommended. However it is unlikely you will ever be able to calculate optical properties of anything larger than a small cluster aperiodically (extrapolation is of course a useful tool). I myself do use periodic DFT to estimate surface adsorption on colloidal quantum dots, so you'll have to pick the right tool for whatever you are interested in. Regards, Michael Sluydts Op 15/05/2013 9:37, Lawal Mohammed schreef: Dear Wien2k Community, I am a new user of Wien2k code. I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential of Wien2k package. Could you please help me? With kind regards Mohammed Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Need assistance
Dear Wien2k Community, I am a new user of Wien2k code. I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential of Wien2k package. Could you please help me? With kind regards Mohammed Lawal___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
