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 |
l*w
发帖数: 646 | 2 What is DFT, HF and MD?
What kind of problems are you solving?
【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
|
w****g
发帖数: 44 | 3 DFT- Density Functional Theory
HF - Hartree-fork
MD- Molecular Dynamics |
O******e
发帖数: 734 | 4
Density functional theory and Hartree-Fock theory are quantum mechanical
simulations. Molecular dynamics is classical mechanics. What are you
trying to compare?
【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
|
w****g
发帖数: 44 | 5 which one is harder to program ?
Do you know any book or other materials discuss the programming for DFT and
HF ? I want to learn this technique. I know many books on MD programming. |
