w****g
发帖数: 44 | 1 Any body here developed the program for first-principles calculations ?
Such as DFT, HF ?
How are those programming compared to MD ? any books/other materials to
start with ?
Thanks |
b*********e
发帖数: 2642 | 2 都是直接用gausian GAMESS啥的吧
【在 w****g 的大作中提到】
: Any body here developed the program for first-principles calculations ?
: Such as DFT, HF ?
: How are those programming compared to MD ? any books/other materials to
: start with ?
: Thanks
|
a**d
发帖数: 97 | 3 read the book written by Yang W.T.
【在 w****g 的大作中提到】
: Any body here developed the program for first-principles calculations ?
: Such as DFT, HF ?
: How are those programming compared to MD ? any books/other materials to
: start with ?
: Thanks
|
a**d
发帖数: 97 | 4 DFT and MD are two totally different things.
【在 w****g 的大作中提到】
: Any body here developed the program for first-principles calculations ?
: Such as DFT, HF ?
: How are those programming compared to MD ? any books/other materials to
: start with ?
: Thanks
|
s******a
发帖数: 128 | 5 MD is using the classical mechanics with semi-empirical potentials.
DFT is solving the one-electron schrodinger equation of fictitious non-
interacting Kohn-Sham system with an approximated exchange-correlation
potential.
They are totally different.
The DFT is much harder if you want to develop the program. The DFT theory
itself looks simple. When you want to code the theory, you need lots of
programming skills and knowledge of numerical analysis methods.
Most people doing DFT calculations are j |
m*****r
发帖数: 3822 | 6 cohen wrote a book about it but with limited technical details.
【在 s******a 的大作中提到】
: MD is using the classical mechanics with semi-empirical potentials.
: DFT is solving the one-electron schrodinger equation of fictitious non-
: interacting Kohn-Sham system with an approximated exchange-correlation
: potential.
: They are totally different.
: The DFT is much harder if you want to develop the program. The DFT theory
: itself looks simple. When you want to code the theory, you need lots of
: programming skills and knowledge of numerical analysis methods.
: Most people doing DFT calculations are j
|
a**d
发帖数: 97 | 7 the best way to learn the technique of programming is just reading the
code
itself
【在 s******a 的大作中提到】
: MD is using the classical mechanics with semi-empirical potentials.
: DFT is solving the one-electron schrodinger equation of fictitious non-
: interacting Kohn-Sham system with an approximated exchange-correlation
: potential.
: They are totally different.
: The DFT is much harder if you want to develop the program. The DFT theory
: itself looks simple. When you want to code the theory, you need lots of
: programming skills and knowledge of numerical analysis methods.
: Most people doing DFT calculations are j
|
w****g
发帖数: 44 | 8 Thanks for all replies. I just want to learn how to program such DFT codes.
There are tons of MD programming book, but none of DFT book, to the best of
my knowledge.
If no such book, any online course/ tutorials available?
Thanks.. |
w****g
发帖数: 44 | 9 What's the book name ?
【在 m*****r 的大作中提到】
: cohen wrote a book about it but with limited technical details.
|
a**d
发帖数: 97 | 10 program a DFT code ?
Oh man, it is crazy
.
of
【在 w****g 的大作中提到】
: Thanks for all replies. I just want to learn how to program such DFT codes.
: There are tons of MD programming book, but none of DFT book, to the best of
: my knowledge.
: If no such book, any online course/ tutorials available?
: Thanks..
|
|
|
s******a
发帖数: 128 | 11 Forget to mention ABINIT. It is open source program and free of charge. And
also there is tutorial about how to use it. It seems that R. Martin at UIUC
is involved in that one. I am not sure who are the main developer.
It is hard to read the code directly. I am also going to learn how to
program DFT. I will follow the following steps:
1. Read and understand those formalism in DFT
2. There is DFT code for system of a single atom. Read it and then develop
one by myself
3. Read some open source pro |
w****g
发帖数: 44 | 12 What's the DFT code for system of a single atom you are using for study ?
Thanks
And
UIUC
【在 s******a 的大作中提到】
: Forget to mention ABINIT. It is open source program and free of charge. And
: also there is tutorial about how to use it. It seems that R. Martin at UIUC
: is involved in that one. I am not sure who are the main developer.
: It is hard to read the code directly. I am also going to learn how to
: program DFT. I will follow the following steps:
: 1. Read and understand those formalism in DFT
: 2. There is DFT code for system of a single atom. Read it and then develop
: one by myself
: 3. Read some open source pro
|
s******a
发帖数: 128 | |
w****g
发帖数: 44 | 14 This is pretty good as a starting point. thanks
【在 s******a 的大作中提到】
: http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html
|
m*******s
发帖数: 3142 | 15 I remember that the appendices to A. Szabo& N.S. Ostlund's book
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure
Theory contain some sourcecodes of the Hartree Fock method and related
details.
As for the DFT method, I think it is more or less the same, if you know how
the HF method works. |
