Density Matrix in that DFT bible book

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:
\gamma(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:
\Gamma = sum( pi|psii|><|psii|)

questions:
1. for the pure states in ensemble operator \Gamma, 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 \Gamma 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)\intpsi(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.
 
Insights auto threads is broken atm, so I'm manually creating these for new Insight articles. Towards the end of the first lecture for the Qiskit Global Summer School 2025, Foundations of Quantum Mechanics, Olivia Lanes (Global Lead, Content and Education IBM) stated... Source: https://www.physicsforums.com/insights/quantum-entanglement-is-a-kinematic-fact-not-a-dynamical-effect/ by @RUTA
If we release an electron around a positively charged sphere, the initial state of electron is a linear combination of Hydrogen-like states. According to quantum mechanics, evolution of time would not change this initial state because the potential is time independent. However, classically we expect the electron to collide with the sphere. So, it seems that the quantum and classics predict different behaviours!
According to recent podcast between Jacob Barandes and Sean Carroll, Barandes claims that putting a sensitive qubit near one of the slits of a double slit interference experiment is sufficient to break the interference pattern. Here are his words from the official transcript: Is that true? Caveats I see: The qubit is a quantum object, so if the particle was in a superposition of up and down, the qubit can be in a superposition too. Measuring the qubit in an orthogonal direction might...

Similar threads

Back
Top