Fundamentals and applications of density functional theory

Astrid Marthinsen
Virtual Simulation Lab seminar series
www.virtualsimlab.com

[@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?

[@raisulislam7689]

definitely the most intuitive video on DFT ever. great work

[@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!

[@chuanqizhu1794]

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

[@Higgsinophysics]

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

[@abedhaidar4302]

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

[@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!

[@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.

[@chandrasekarsivakumar4429]

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

[@yyc3491]

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

[@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" ;)

[@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 :)

[@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

[@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.

[@andreig9116]

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

[@user-ci4fm1co8f]

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

[@gbenrosolola2704]

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

[@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...

[@adelal-salihy9451]

An excellent presentation on DFT calculation! Many thanks!

[@joelb5377]

Awesome lecture Astrid! Thanks!

[@cy-ti8ln]

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

[@ilhameassahsahi4361]

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

[@zoubirbenkhanouche5753]

send me document of DFt pleas

[@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!

[@user-bf4kb5hm4n]

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

[@eirinlandsem9960]

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

[@andreialexander405]

great presentation, thank you very much Astrid!

[@MarcusAu3relio]

Thank you, this really helped me a lot.

[@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.

[@dissociate_d]

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

[@xiakang543]

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

[@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.

[@AhmedRowaey]

Very clear presentation. Thank you.

[@sohamshirodkar9463]

Perfect content and presentation ! Really nice work !

[@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

[@panchomancorleone]

Wonderful presentation. Excellent job.

[@vivianafaridedovalefarelo3647]

Best video ever ! Thank you !

[@lyamlikeji]

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

[@sherazkhaliq1332]

Great lecture Astrid.

[@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.

[@user-yp9fy9gv9e]

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

[@SH-rm8br]

Thank you for clear explanation!!!

[@salmanuzaman7561]

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

[@aungphonemaung1894]

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

[@xavierbotines2397]

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

[@chemistryforsociety3448]

Absolutely fantastic..... Thank you so much

[@bayanalqassem7142]

Thank You. Your talk is amazing

[@ricardodelima8705]

Great presentation!!

[@huonghuongnuquy7272]

Thank you very much about this amazing lecture !

[@dannyalejandrobarahonapail622]

Amazing !! This video helped me a lot.

[@mohammadaqib4030]

Thank you for such in-depth explanation :)

[@Rgbutubeuser]

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

[@am.shopping780]

that was the best dft explanation everrrrr thank u very much

[@SamOween]

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

[@abkabk863]

thank you for this excellent presentation

[@samafari8168]

excellent presentation. best ever intro to dft.

[@skavud1]

Concise, clear, and comprehensive!

[@ahmadmajed7374]

Thank you! That was really informative.

[@joshzheng5934]

The pictures in ppt are perfect！

[@MrDagonzin]

Indeed!

[@Fisherdec]

great lecture. Not boring at all 👏👏

[@nourachouaimet3171]

Very clear presentation. Thank you so much

[@heartking101]

Do you have VASP software ?

[@hilalkucuk5]

It is an excellent explanation. Thanks a lot.

[@ahmedmahmoud-we9gp]

This is fantastic representation

[@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.

[@mohammadabuallan2045]

great lec and very clear really , thank you

[@lucasm.3826]

Thank you a lot for this video! :)

[@lafittela216]

wonderful,thank you so much!

[@suyueyuan8659]

Very clear for beginners👍

[@sooryas9301]

Nice presentation..Thank you

[@panking2009]

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

[@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.

[@asgharali-hs5rl]

vary intersting and informative help me great

[@bradoquethomassales9645]

A apresentadora é muito divertida, animada apresentação. Legal.

[@ShubhamSingh-du9yn]

awesome lecture thankyou so much...

[@aliphysicsforall6201]

Excellent job...

[@a22258461]

brilliant clear!

[@biswajitsamanta700]

Very nice presentation......

[@prasadchhapkhane6623]

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

[@Computational_chemistry1998]

Very good!!!

[@YutakaTaniyamasFeels]

Thank you.

[@omermutasim1200]

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

[@tounieTV]

OMG this is so useful ty

[@mariomario8156]

thank you so much!

[@jesari1701]

This is an excellent lecture. Well done

[@soumyajyotikundu7147]

Thank you so much ☺️

[@asmailahi6191]

clear as a cristall think you very much

[@mtrav1]

I'm in love.

[@riccardoguareschi7115]

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

[@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

[@wondo4233]

Good tutorial

[@khanchem4582]

I really need these video, By chance got it.. Thank you

[@janalamics1282]

Excellent

[@raja0300100]

Wonderful

[@tauceti8341]

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

[@jyotiredhu6967]

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

[@hafeezurrehman4311]

are u a dft student

[@mirajsheikh4614]

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

[@aniketsingh8806]

Hey thanks You are Awesome

[@bablukumarghosh-9734]

Basic quantum theory can be used as DFT.

[@Vicky-ix7zz]

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

[@pradeepbhetwal7901]

very clear concept about DFT for begineer like me. Can I get the ppt