Usually molecules have even number of electrons, the ground state is not degenrated, and occupy same orbital but different spin.
In this case, Darwin Smith's theorem applies, thus problem can be very simplified.
http://link.aps.org/doi/10.1103/PhysRev.147.896
This is very important theorem that we do not obtain 1RDM from fake wave function.
However, in doublet state, we don't have such symmetry, thus we have degenerated ground state. The total energy can be calculated very accurately, but fails to calculate the dipole moment which should be nonzero but zero.
ブログ アーカイブ

▼
2009
(18)

▼
6月
(17)
 Excited state 2RDM
 Why 1RDM doesn't matter?
 Quantum Marginals and Density Matrices Workshop in...
 Quantum Marginals and Density Matrices Workshop in...
 Mpack: multiple precision arithmetic version of BL...
 multiple precision arithmetic version of semidefin...
 The Density equation
 Husimi Kodi sensei
 No I don't find a new Nrepresentability condition...
 T1 and T2 condition
 Potential energy surface
 When I realized semidefinite programming is applic...
 everything is NPhard
 Gamess on FreeBSD 7.2/amd64
 History of early days of reduced density matrix th...
 Back from Canada (with slide in PDF)
 Nakata Maho's reseach blog has been started

▼
6月
(17)
自己紹介
 NAKATA, Maho
 * second order reduced density matrices * Nrepresentability * Quantum Computer * multiple precision arithmetic
Nakata Maho is a scientist and interested in reduced density matrix related theories, optimization and multiple precision arithmetics.
0 件のコメント:
コメントを投稿