Recent content by jajabinker

Thanks for your answer but it did not answer my question, which was why do we need primed variables in the complex conjugate? Anyways here is the answer from Mcweeny and Sutcliffe: Consider the expectation value of an operator F: \langle F\rangle=\int\psi ^{*} (x) F \psi(x)dx If we want to...

Hey guys! In an n-electron system, The second order reduced DM is defined as \Gamma (x_{1},x_{2}) = \frac{N(N-1)}{2}\int{\psi(x_{1},x_{2}...,x_{n})\psi^{*}(x_{1},x_{2}...,x_{n})}dx_{3}...dx_{n} It can be intepreted as the probability of finding two electrons at...

The question indeed does not make sense. It has nothing to do specifically with DFT, but more with information theory. I am aware of the HK theorems.

Yes. Let me show you a video Notice how the black spaces disappear. i.e. more number of molecules per black space appear. Which is roughly your density. This comes from molecular dynamics simulations. Great care has been taken over scores of work hours to ensure this is a realistic model. Its...

When water is ice (0°C) it has a structure that has a lot of empty space in between, due to the low temperature and symmetrical hydrogen bonding. http://www.uic.edu/classes/bios/bios100/lectures/02_15_hydrogen_bonding-L.jpg In the liquid state there is a more irregular pattern for hydrogen...

I was studying Density functional theory, the premise of whose reasoning needs one to accept the phenomenon that when we place electrons into a potential, they "arrange" themselves into an unique wave function/charge density. Are there any forces that oppose this arrangement? (other than the...

NVM solved it, Silly :smile: put the WRITE(*,*)comb statement under the following IF condition. IF(j.EQ.r) WRITE(*,*)comb Just for reference this is the working code to print all combinations of 1-9 in sets of r. PROGRAM combinations INTEGER :: r=4,n=32 INTEGER,allocatable ...

small FORTRAN code for combinations. BUG! PROGRAM test implicit double precision(a-h,o-z) INTEGER :: r=2,n=4,k=1 INTEGER,allocatable :: comb(:) !array to hold a set of combinations allocate(comb(r)) comb(1)=1 CALL iterate(1,n-r+1,1) CONTAINS...