205 reputation
15
bio website jcwomack.uk
location United Kingdom
age
visits member for 2 years, 8 months
seen Oct 21 at 8:34

Jul
4
awarded  Yearling
Jul
4
asked Proving that the electronic Schrödinger equation has no closed analytic solutions for >1 electron
Jul
2
awarded  Curious
Sep
25
comment Number of unique 2-electron integrals
Thanks. Could you elaborate a bit on your rationale, please? I'm still having trouble deriving the correct answer.
Sep
25
asked Number of unique 2-electron integrals
Aug
30
asked The Hermiticity of the Laplacian (and other operators)
Jul
11
comment Minimizing the energy of a Slater determinant: why are the Lagrange multiplier elements of a Hermitian matrix?
Thanks for your answer. As I understand it, in your generalization, $C$ is equivalent to the matrix of Lagrange multipliers and $H$ is equivalent to the matrix of the overlap integrals $[a|b]$. The second term on the right of the Lagrange function equation is equivalent to the trace over $CH$, so showing $C$ is Hermitian is equivalent to showing that $\varepsilon_{ab} = \varepsilon_{ba}^{*}$. I was not aware that $C = A + B$ - could you point me to somewhere where this is explained?
Jul
11
awarded  Scholar
Jul
11
accepted Minimizing the energy of a Slater determinant: why are the Lagrange multiplier elements of a Hermitian matrix?
Jul
10
asked Minimizing the energy of a Slater determinant: why are the Lagrange multiplier elements of a Hermitian matrix?
Mar
28
asked Does spin alone have any effect on the physical interactions of particles?
Feb
13
revised Why does iteratively solving the Hartree-Fock equations result in convergence?
added link to cross-posted question
Feb
13
comment Why does iteratively solving the Hartree-Fock equations result in convergence?
Thanks to all who replied / commented on this. I am cross-posting this to the Computational Science SE.
Feb
9
awarded  Editor
Feb
9
revised Why does iteratively solving the Hartree-Fock equations result in convergence?
Capitalized Hartree-Fock and Slater determinant, changed grammar a little to improve readability.
Feb
9
comment Why does iteratively solving the Hartree-Fock equations result in convergence?
Okay, there may be no guarantee that the SCF method will converge on the ground state, but I wonder -- is it guaranteed that the SCF will converge on a self-consistent set of eigenvectors (orbitals), even if they do not represent a global minimum?
Feb
9
suggested suggested edit on Why does iteratively solving the Hartree-Fock equations result in convergence?
Feb
8
awarded  Supporter
Feb
8
comment Why does iteratively solving the Hartree-Fock equations result in convergence?
Thanks for pointing this out. I'll let this question stay on Physics for a while and if I feel I could do with more responses, I will migrate it to the Computational Science SE.
Feb
8
awarded  Student