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
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.
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!
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 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.
@@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.
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!
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.
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" ;)
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.
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 :)
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
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.
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...
@Astrid Marthinsen CAR might stand for term "CARD"...i.e. note to define a specific information...like position information, potential information as inputs
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!
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.
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 ^^
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?
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 :)
![Introduction to Density Functional Theory [Part One] Background](http://i.ytimg.com/vi/Ez_Fm4iTUeo/mqdefault.jpg)
![Introduction to Density Functional Theory [Part One] Background](/img/tr.png)
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
Is it possible to get ppt file of this amazing presentation? thanks
I want to ppt ,please send me ppt at my email-vivekpratapsngh@gmail.com
Please me too, I need a ppt file for this great lecture. Would you mind send it to me to this email : alaaayad.eps@utq.edu.iq
Hello .. who got the ppt file. Kindly please share with me .. tok2magz@gmail.com
Help with ppt pls ... Send at khansuhail2101@gmail.com
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.
isnt that what she is doing?
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!
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.
What you doing these days buddy?
@@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.
@@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.
She makes this topic easy to understand. What a talented teacher!
A wonderful introduction to DFT calculation! Worth watching many times. Thank you so much!
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!
definitely the most intuitive video on DFT ever. great work
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.
I must say watching this seminar for the third time and enjoying every second of it
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" ;)
An excellent presentation on DFT calculation! Many thanks!
I appreciate your lecture! Such a nice lecture for DFT beginners.
I really love this presentation, the logic is clear, the girl's sound is sweet, especially her laugh makes the presentation not boring.
One of the great introductions ever I have watched for VASP... Precise and very informative for beginners....Thank you
What an excellent and clear presentation!! A very good entry point to get into the subject.
send me document of DFt pleas
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.
Very nice introduction for the beginner. Thank you so much!
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 :)
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
Watching with tears (almost)
What a beautiful explanation by Astrid, it was so bad and tedious on my last DFT course
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.
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
Gosh, thankyou for making this a bit more comprehensible!!!
Thank you for your understandable presentation! I have learned a lot from you.
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.
i have my viva in 2 days and this video is saving me, wish me luck guys! hahahaha
great presentation, thank you very much Astrid!
is it possible to get presentation of this marvelous lecture? Thanks in anticipation
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...
This is Sholl's Chapter 1 brought to life :)
Would you kindly let me know the Bibliography you mentioned here . Iam begginer .
@@aborgeshonorato it's just the book she mentioned at the end of the presentation.
i love her and her pronunciation. I have watched the video 5 times.
Very nice explanation... Need more talks like that.
Great lecture Astrid.
Very clear and straight forward presentation,
you will indeed be a great teacher, thanks somuch
great lecture. Not boring at all 👏👏
@Astrid Marthinsen
CAR might stand for term "CARD"...i.e. note to define a specific information...like position information, potential information as inputs
This is really wonderful... so eaisly u cover all about DFT.
May i got this ppt link...
are u a dft student
Astrid, thank you for this crystal clear explaination. I very firstly understand DFT in a meaningful manner after your explaination :D
Very clear presentation. Thank you so much
Do you have VASP software ?
thanks a lot it's too helpful. 49 minutes it's like 5min I enjoyed it.
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!
Please do a lecture series covering briefly every basic aspect of DFT with some demonstrations
The pictures in ppt are perfect！
Indeed!
very very clear. 36:30 NSW : the maximum number of ionic steps
Perfect content and presentation ! Really nice work !
Awesome lecture Astrid! Thanks!
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.
It is an excellent explanation. Thanks a lot.
Thanks in advance for this video. I get to understand a bit more about DFT theory.
great Astrid......
excellent presentation. best ever intro to dft.
Wonderful presentation. Excellent job.
very nice presentation,many concepts are clear .thank you very much
what an amazing presentation !
Can anyone suggest links for informative DFT videos like this ?
Absolutely fantastic..... Thank you so much
Thank you, this really helped me a lot.
Wonderful !!! Your the best. Theoretical Microscope coined perfectly
Thank you for such in-depth explanation :)
that was the best dft explanation everrrrr thank u very much
A apresentadora é muito divertida, animada apresentação. Legal.
Very clear presentation. Thank you.
Question: Isn't any potential (energy) describing an interaction?
WOW very nice lecture you can explain well such a difficult theorem . thank you so much sir.
Great presentation!!
The density is the integral of psi*psi over N-1 variables. Over there you put the normalisation
Super clear presentation, it was really helpful. Thanks for this!!
thank you for this excellent presentation
vary intersting and informative help me great
Basic quantum theory can be used as DFT.
Very clear for beginners👍
too much clear , i wish if you could make a serious of material simulation (abi-initio simulation) vedios , it will help us a lot
very clear concept about DFT for begineer like me. Can I get the ppt
can you send me PDF course
How we obtain the single electron wave function from kohn sham equation?
Good explanation
any one is best: Vasp or CASTEP?
I am assuming that INCAR means input file in cartesian coordinates (similar to a pdb file)
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.
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 ^^
Very nice presentation......
Thank you very much about this amazing lecture !
Excellent job...
I need notes of fundamental of DFT
Thank You. Your talk is amazing
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?
for the second question: I thought it's because of the spin. :)
which kind of also answered the first question too ^^ two seperate electrons can occupy the same wave function if they have different spin
Amazing !! This video helped me a lot.
8:15 in the third sum, shouldn't it be j > i instead of j > 1?
i also got stuck at the same point..you are rgt i guess
I think so too.
I cannot understand 11:10 why density turns from 3N to 3 dimension. What means "point charge"?
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 :)
Thank you for clear explanation!!!
Nice presentation..Thank you
i need to one answer me, for Eknow{ psi}=, why do not add psi* to this therm
20:58 periodic functions can be expanded using a Fourier series
23:01 convergence testing
This is fantastic representation
Thank you for this useful nutshell.....
very nice . can you make alecture on dft by orca
Very good!!!
Best video ever ! Thank you !
Hi is it possible to get the PPT?
Concise, clear, and comprehensive!
great lec and very clear really , thank you
awesome lecture thankyou so much...