New answers tagged

3 votes
Accepted

How can I get the projected density of states within the Green's function method?

I believe that you can get what you want using the spectral density, $$\rho({\bf r},{\bf r'},E) = -\frac{1}{\pi}{\rm Im}[G({\bf r},{\bf r'},E)]\tag{1}$$ Then the total density of states would be an ...
  • 46
1 vote

How can I get the projected density of states within the Green's function method?

I'm not sure I fully understand the question here. The local density of states is as you defined (see equation 10 of https://arxiv.org/pdf/1907.11302.pdf too) Could you define what you mean by ...
  • 29
5 votes
Accepted

How to detect an "open shell" molecule?

When you're doing an electronic structure calculation, the input will include the following things: Geometry Basis set Number of electrons Spin multiplicity If the spin multiplicity is not 1 (i.e. ...
  • 29.2k

Top 50 recent answers are included