Density Matrix in that DFT bible book

Click For Summary
SUMMARY

The discussion centers on the complexities of the reduced density matrix as presented in "Density-functional theory of atoms and molecules" by Parr R. and Yang W. Participants clarify that for pure states in the ensemble operator \Gamma, the states do not need to reside in the same Hilbert space, but must share a compatible basis. The notation x1x2...xN denotes the coordinates of each electron, typically represented by a complete set of atomic orbitals. Additionally, the absence of the prime symbol in the reduced density matrix notation indicates that cross terms vanish during integration, leaving only the relevant terms.

PREREQUISITES
  • Understanding of density-functional theory (DFT)
  • Familiarity with Hilbert spaces and basis vectors
  • Knowledge of quantum mechanics, particularly pure and mixed states
  • Basic grasp of density matrices and their applications
NEXT STEPS
  • Study the mathematical foundations of density-functional theory (DFT)
  • Explore the concept of Hilbert spaces and their basis sets in quantum mechanics
  • Learn about the properties and applications of density matrices in quantum systems
  • Investigate the implications of reduced density matrices in quantum statistical mechanics
USEFUL FOR

Researchers, physicists, and students in quantum mechanics, particularly those focusing on density-functional theory and its applications in many-body systems.

wolich22
Messages
4
Reaction score
0
-- i know there were threads about reduced density matrix in this forum, but I am reading "Density-functional theory of atoms and molecules" by Parr R., Yang W., their notation is quite confusing to me... their notation is the same as shown in this page:
http://www-theor.ch.cam.ac.uk/people/ross/thesis/node34.html"
-- for a N-electron system (without the number of electrons changing), the matrix element of density operator is:
[tex]\gamma[/tex](x'1x'2...x'N, x1x2...xN)=psi(x'1x'2...x'N)psi*(x1x2...xN) but in my mind, in the place of x'1x'2...x'N and x1x2...xN, there should be a basis vector from a complete set of basis of the hilbert space for that the system, like
psi(<Ci|)psi*(|Cj>) = <Ci||psi><psi||Cj> (for a pure state).
-- it becomes more comfusing for the mix state, when the ensemble density operator is:
[tex]\Gamma[/tex] = sum( pi|psii|><|psii|)

questions:
1. for the pure states in ensemble operator [tex]\Gamma[/tex], are they in the same hilbert space or not OR do they share the same set of basis? if not, then we can't to sandwich density operator [tex]\Gamma[/tex] with the same basis...
2. what dose x1x2...xN actually mean? each electron xi is a system? and the basis set for them is ALL SPACE plus spins?
3. the reduced density matrix is written as
(n choose p)[tex]\int[/tex]psi(x'1x'2...x'p, xp+1...xN)psi*(x1x2...xp, xp+1...xN) dxp+1...dxN
(this is for order p, you can refer to order 2 reduced density matrix in the above webpage). The ' is gone after xp in psi(...). Is it because all the cross terms actually vanished during integration so the author of the book just wrote down what is left?

soooo many questions thanks!
 
Last edited by a moderator:
Physics news on Phys.org
1. For the pure states in the ensemble operator \Gamma, they do not necessarily have to be in the same Hilbert space. However, it is important to note that all of the basis vectors must be compatible with each other, meaning that they can all be expressed in terms of a common set of basis states. 2. The x1x2...xN actually represents the coordinates of each electron in the system. The basis set for them is usually the complete set of atomic orbitals, which can be thought of as the space plus spins.3. Yes, the ' is gone after xp in psi(...) because all of the cross terms vanish during integration, so the author of the book just wrote down what is left. This is because the density matrix elements are only non-zero when the two sets of coordinates (x'1x'2... and x1x2...) correspond to the same state.
 

Similar threads

  • · Replies 8 ·
Replies
8
Views
2K
  • · Replies 21 ·
Replies
21
Views
3K
  • · Replies 1 ·
Replies
1
Views
2K
  • · Replies 1 ·
Replies
1
Views
2K
  • · Replies 6 ·
Replies
6
Views
4K
  • · Replies 5 ·
Replies
5
Views
2K
  • · Replies 4 ·
Replies
4
Views
3K
  • · Replies 2 ·
Replies
2
Views
6K
  • · Replies 10 ·
Replies
10
Views
2K
  • · Replies 6 ·
Replies
6
Views
6K