Fundamentals and applications of density functional theory

[@habaminu]

1:35 Computational material science 2:58 Fundamentals of DFT 4:23 ground state 8:24 Many particle problem 9:31 DFT 11:14 DFT theory - Hohenberg and Kohn 12:41 Energy functionals 14:23 Kohn Sham scheme 20:02 Cutoff energy 23:15 KPOINTS 26:03 Pseudopotential 27:36 Periodic boundary conditions 29:30 PART 2 29:44 VASP 31:21 VASP input files 33:20 Example 39:54 VASP output files 42:31 Obtaining reliable total energy 44:36 DFT as theoretical microscope 48:11 Looking through the DFT microscope 48:58 Summary

[@alaaayad8292]

Is it possible to get ppt file of this amazing presentation? thanks

[@Deepakumari-yg7me]

I want to ppt ,please send me ppt at my [e-mail]

[@alaaayad8292]

Please me too, I need a ppt file for this great lecture. Would you mind send it to me to this email : [e-mail]

[@beyondboundaries2]

Hello .. who got the ppt file. Kindly please share with me .. [e-mail]

[@suhail1696]

Help with ppt pls ... Send at [e-mail]

[@TeodoraMateeva]

What a clear and concise way to describe all of this. The logic just flows. Great job, Astrid, you would make a wonderful teacher if you ever decide to teach, in my humble opinion.

[@StrathTV]

isnt that what she is doing?

[@iaismail5796]

Would love to see more quantum chem seminar style lectures from Astrid. I've recommended this video to every grad student I know. Very concise and intuitive. I love it!

[@Higgsinophysics]

She makes this topic easy to understand. What a talented teacher!

[@raisulinaburningcity]

definitely the most intuitive video on DFT ever. great work

[@abedhaidar4302]

I must say watching this seminar for the third time and enjoying every second of it

[@chuanqizhu1794]

A wonderful introduction to DFT calculation! Worth watching many times. Thank you so much!

[@aayushgautam4919]

Thank you for the wonderful presentation Astrid! I'm just an undergrad beginner in DFT from Nepal and your presentation does give a ground idea about DFT to build upon. What a serendipity I found this video.

[@sarojsharma5974]

What you doing these days buddy?

[@aayushgautam4919]

@@sarojsharma5974 hello! I am doing PhD in astronomy. So, I did not continue in the field of DFT or computational materials science. But its a great field and the video is a great resource.

[@sarojsharma5974]

@@aayushgautam4919 I have a query brother. About job opportunities after masters within industries in usa or australia. How hard or easy for freshers? I have no experience, just a degree of msc physics. I studied advanced solid state physics.

[@matchem9178]

Thank you very much for sharing such a beautiful talk. Love when knowledge is shared like this, from people that are SO passionate about. I will begin myself a project on DFT calculations during my Master courses and I used this as a short intro on the topic. So useful!

[@jairgodinez3015]

Great video, I am from México and now starting work in my first article necessary to graduate, this is a very good introduction to study systems of low dimensionality.

[@NerdyG-v1g]

Great content and explanations! She is teaching so smooth :)

[@madeleinesutherland1623]

Astrid, you are a wonderful lecturer - clear, concise, fun to listen to. You're what I aspire to be. This video was helpful as I was biting my nails wondering if I'll be able to follow my DFT class in the fall. Lol to your comment "solving the many-body Schrodinger equation becomes a bit of a hassle" ;)

[@냠냠마시쪙]

I appreciate your lecture! Such a nice lecture for DFT beginners.

[@lyamlikeji]

I really love this presentation, the logic is clear, the girl's sound is sweet, especially her laugh makes the presentation not boring.

[@adelal-salihy9451]

An excellent presentation on DFT calculation! Many thanks!

[@liambird9112]

This is a fantastic presentation - thanks so much! It was pitched at just the right level for my understanding and everything was explained really clearly. I agree with one of the other comments that you would be an excellent teacher or lecturer :)

[@andreig9116]

Watching with tears (almost) What a beautiful explanation by Astrid, it was so bad and tedious on my last DFT course

[@yyc3491]

Very nice introduction for the beginner. Thank you so much!

[@nikarko01]

I'm material science too! And I love DFT :) "Plain and simple quantum mechanics building the world!" Good Luck with your Phd I liked the lesson

[@chandru67891]

One of the great introductions ever I have watched for VASP... Precise and very informative for beginners....Thank you

[@ilhameassahsahi4361]

What an excellent and clear presentation!! A very good entry point to get into the subject.

[@zoubirbenkhanouche5753]

send me document of DFt pleas

[@eirinlandsem9960]

Gosh, thankyou for making this a bit more comprehensible!!!

[@cbmusgrave]

Great job Astrid. BTW - "CAR" refers to "card", meaning Fortran cards that were once submitted in decks to computers to give them the instructions of the job you were running.

[@ahmedsabry1975]

Great job, I couldn't think of bitter, you helped me to get into the subject, I will start from here to go to a more detailed study of the DFT and it's application, and do my first DFT research Thank you

[@mithgil-cool]

Thank you for your understandable presentation! I have learned a lot from you.

[@simolife-r4i]

thanks a lot it's too helpful. 49 minutes it's like 5min I enjoyed it.

[@imihsanulhaq]

Fantastic. Useful and concise about DFT and VASP. I must admit, I was click baited by Astrid's and I enjoyed the video, she's lovely.

[@mro5858]

Very clear, coherent, and in detail description of such a complicated topic. That's great. Thank you. Hope to make more videos even short, from the VASP software, in particular.

[@nisarmuhammad313]

too much clear, I wish if you could make a serious of material simulation (ab-initio simulation) videos, it will help us a lot, its best video ever.

[@mohdshanu803]

Really well organised ppt...I watched it's first part and I really learnt new things and I enjoyed the dft...it's really a beautiful kit to solve sch. Eq...

[@SamOween]

i have my viva in 2 days and this video is saving me, wish me luck guys! hahahaha

[@VishwajithGunawardhane]

Hi at 11:08 can you please explain why you got a 2 Infront of the summation sign in the redefined version of electron density equation? Thank you.

[@satyamchoudhuryres.scholar1116]

Wonderful !!! Your the best. Theoretical Microscope coined perfectly

[@Fisherdec]

great lecture. Not boring at all 👏👏

[@cy-ti8ln]

Astrid, thank you for this crystal clear explaination. I very firstly understand DFT in a meaningful manner after your explaination :D

[@andreialexander405]

great presentation, thank you very much Astrid!

[@gbenrosolola2704]

Very clear and straight forward presentation, you will indeed be a great teacher, thanks somuch

[@panking2009]

@Astrid Marthinsen CAR might stand for term "CARD"...i.e. note to define a specific information...like position information, potential information as inputs

[@yuyan9443]

WOO! That's very helpful one! I just in my first year in my DFT research. Need to know further! But this video was a nice begin for me! THX and happy new year!

[@MindofAI_AICreatorsHub]

that was the best dft explanation everrrrr thank u very much

[@xiakang543]

i love her and her pronunciation. I have watched the video 5 times.

[@孫振魯]

very very clear. 36:30 NSW : the maximum number of ionic steps

[@Rgbutubeuser]

Very nice explanation... Need more talks like that.

[@tauceti8341]

20:58 periodic functions can be expanded using a Fourier series 23:01 convergence testing

[@nourachouaimet3171]

Very clear presentation. Thank you so much

[@heartking101]

Do you have VASP software ?

[@tleta]

This is Sholl's Chapter 1 brought to life :)

[@aborgeshonorato]

Would you kindly let me know the Bibliography you mentioned here . Iam begginer .

[@naytrog]

@@aborgeshonorato it's just the book she mentioned at the end of the presentation.

[@sohamshirodkar9463]

Perfect content and presentation ! Really nice work !

[@sherazkhaliq1332]

Great lecture Astrid.

[@mohammadaqib4030]

Thank you for such in-depth explanation :)

[@MarcusAu3relio]

Thank you, this really helped me a lot.

[@hilalkucuk5]

It is an excellent explanation. Thanks a lot.

[@xavierbotines2397]

Thanks in advance for this video. I get to understand a bit more about DFT theory.

[@atifafroz1821]

great Astrid......

[@dissociate_d]

Super clear presentation, it was really helpful. Thanks for this!!

[@aungphonemaung1894]

WOW very nice lecture you can explain well such a difficult theorem . thank you so much sir.

[@joelb5377]

Awesome lecture Astrid! Thanks!

[@chemistryforsociety3448]

Absolutely fantastic..... Thank you so much

[@salmanuzaman7561]

very nice presentation,many concepts are clear .thank you very much

[@joshzheng5934]

The pictures in ppt are perfect！

[@MrDagonzin]

Indeed!

[@samafari8168]

excellent presentation. best ever intro to dft.

[@panchomancorleone]

Wonderful presentation. Excellent job.

[@prasadchhapkhane6623]

Please do a lecture series covering briefly every basic aspect of DFT with some demonstrations

[@dannyalejandrobarahonapail622]

Amazing !! This video helped me a lot.

[@huonghuongnuquy7272]

Thank you very much about this amazing lecture !

[@AhmedRowaey]

Very clear presentation. Thank you.

[@riccardoguareschi7115]

The density is the integral of psi*psi over N-1 variables. Over there you put the normalisation

[@suyueyuan8659]

Very clear for beginners👍

[@abkabk863]

thank you for this excellent presentation

[@ricardodelima8705]

Great presentation!!

[@sarthakhajirnis1908]

2 questions: 1. Where do we incorporate Pauli's exclusion principle here? 2. @11:05 why do we have a factor of 2 before the summation sign at the bottom?

[@zanderzander468]

for the second question: I thought it's because of the spin. :)

[@zanderzander468]

which kind of also answered the first question too ^^ two seperate electrons can occupy the same wave function if they have different spin

[@bradoquethomassales9645]

A apresentadora é muito divertida, animada apresentação. Legal.

[@mirajsheikh4614]

is it possible to get presentation of this marvelous lecture? Thanks in anticipation

[@임덕필]

I cannot understand 11:10 why density turns from 3N to 3 dimension. What means "point charge"?

[@zanderzander468]

If you look at the equation there you can see that the wave function depends on the coordinates of all electrons, so its a 3N dimensional problem. So you need to know all the coordinates of all the N electrons. If you look at the electron density, it doesn't depend on the coordinates of all electrons. The vector r "shows one position in space" where you can define the concrete electron density at that position. So it's a (usually) 3 dimensional problem. You don't need to know all positions of all electrons anymore, because you're just looking at the electron density, which kind of means "how many electrons will be on average in that position". And you can actually measure the electron desity with STM, so at a certain position you have a certain electron density and it changes if you change the coordinates of the observed position. And point charge means that you have an electric charge that is considered to exist at a single point, and thus having neither area nor volume. So for instance the charge is not smeared over an area, but is just at a single point. Hope it was understandable and right and hope that it helped :)

[@bablukumarghosh-9734]

Basic quantum theory can be used as DFT.

[@bayanalqassem7142]

Thank You. Your talk is amazing

[@asgharali-hs5rl]

vary intersting and informative help me great

[@muhammadhassan-uk2ml]

How we obtain the single electron wave function from kohn sham equation?

[@vivianafaridedovalefarelo3647]

Best video ever ! Thank you !

[@ElonMuskTheOne]

8:15 in the third sum, shouldn't it be j > i instead of j > 1?

[@ganiesuhailahmad9749]

i also got stuck at the same point..you are rgt i guess

[@zanderzander468]

I think so too.

[@SH-rm8br]

Thank you for clear explanation!!!

[@jyotiredhu6967]

This is really wonderful... so eaisly u cover all about DFT. May i got this ppt link...

[@hafeezurrehman4311]

are u a dft student

[@abdulhaseebfaridi2721]

too much clear , i wish if you could make a serious of material simulation (abi-initio simulation) vedios , it will help us a lot

[@jacobvandijk6525]

Question: Isn't any potential (energy) describing an interaction?

[@ahmedmahmoud-we9gp]

This is fantastic representation

[@TrendTrackers111]

Good explanation

[@ahmedhamad8010]

i need to one answer me, for Eknow{ psi}=, why do not add psi* to this therm

[@biswajitsamanta700]

Very nice presentation......

[@sooryas9301]

Nice presentation..Thank you

[@ahmadmajed7374]

Thank you! That was really informative.

[@lazaroa.m.castanedo1116]

I am assuming that INCAR means input file in cartesian coordinates (similar to a pdb file)

[@cbmusgrave]

IN does mean input, but CAR does not mean Cartesian. CAR refers to "card" and the old days when programs and input files were Fortran cards. That's why "CAR" shows up for each of the different types of VASP control files.

[@zanderzander468]

I also thought it meant cartesian, because back then when it was written in the late 80s at MIT everything was written in cartesian coordinates and they just kept this convention. At least I learned it in school like that. But idk exactly, I never asked anyone from VASP ^^

[@jesari1701]

This is an excellent lecture. Well done

[@soumyajyotikundu7147]

Thank you so much ☺️

[@mohamedlateef5113]

any one is best: Vasp or CASTEP?

[@omermutasim1200]

what an amazing presentation ! Can anyone suggest links for informative DFT videos like this ?

[@mohammadabuallan2045]

great lec and very clear really , thank you

[@techanddesignnikhil]

Thank you for this useful nutshell.....

[@aliphysicsforall6201]

Excellent job...

[@ShubhamSingh-du9yn]

awesome lecture thankyou so much...

[@skavud1]

Concise, clear, and comprehensive!

[@Vicky-ix7zz]

Amazing ....very simply explain ...like it👍