Harmonium as a laboratory for mathematical chemistry

Details Harmonium as a laboratory for mathematical chemistry Harmonium as a laboratory for mathematical chemistry

2011-03-10

arxiv.org/abs/1103.2023v2

Physics

Chemical Physics

updated version

Scientific paper

Thanks to an algebraic duality property of reduced states, the Schmidt best approximation theorems have important corollaries in the rigorous theory of two-electron moleculae. In turn, the "harmonium mode" or "Moshinsky atom" constitutes a non-trivial laboratory bench for energy functionals proposed over the years (1964--today), purporting to recover the full ground state of the system from knowledge of the reduced 1-body matrix. That model is usually regarded as solvable, but some important aspects of it, in particular the exact energy and full state functionals ---unraveling the "phase dilemma" for the system--- had not been calculated heretofore. The solution is made plain here by working with Wigner quasiprobabilities on phase space. It allows in principle for a thorough discussion of the (de)merits of several approximate functionals popular in the theoretical chemical physics literature. We focus on Gill's "Wigner intracule" method for the correlation energy.

Affiliated with

Also associated with

No associations

Rating

Harmonium as a laboratory for mathematical chemistry does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Harmonium as a laboratory for mathematical chemistry, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Harmonium as a laboratory for mathematical chemistry will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-631364