The tag has no wiki summary.

learn more… | top users | synonyms

1
vote
1answer
405 views

Density of classical states in quantum theory

Let's first treat electrons as classical objects. I can evaluate the classical energy of each state in a configurational space (3N real numbers and, say, spins) using just Coulomb's law. Then I ...
1
vote
0answers
88 views

Derivation of the Hartree-Fock equations. Functional varitation

I asked this question at chemistry.stackexchange.com, but the attendance of that source is a little bit lower than here. I would like to ask a question about mathematical derivation of the HF ...
1
vote
0answers
51 views

catalysts as traces in a monoidal category

I was fooling around with string diagrams in a monoidal category and I was thinking about them in terms of chemical reactions. I wondered about bending a wire around and attaching it to the input of ...
0
votes
0answers
32 views

Flammability and statistical mechanics

I am wondering to what extent the flammability can be predicted from the statistical properties of an ensemble. Given the partition function of an ensemble, can we in principle predict this property? ...
0
votes
0answers
57 views

Quantum chemistry: Localized Molecular Orbitals

Very basic question.... I know that GAMESS can be used to compute localized molecular orbitals, using for example Boys equation; how does one use the program to get the resulting coefficients used to ...