Calculating multidimensional discrete variable representations from cubature formulas.
Finding multidimensional nondirect product discrete variable representations (DVRs) of Hamiltonian operators is one of the long standing challenges in computational quantum mechanics. The concept of a "DVR set" was introduced as a general framework for treating this problem by R. G. Littlejohn, M. Cargo, T. Carrington, Jr., K. A. Mitchell, and B. Poirier (J. Chem. Phys. 2002, 116, 8691). We present a general solution of the problem of calculating multidimensional DVR sets whose points are those of a known cubature formula. As an illustration, we calculate several new nondirect product cubature DVRs on the plane and on the sphere with up to 110 points. We also discuss simple and potentially very useful finite basis representations (FBRs), based on general (nonproduct) cubatures. Connections are drawn to a novel view on cubature presented by I. Degani, J. Schiff, and D. J. Tannor (Num. Math. 2005, 101, 479), in which commuting extensions of coordinate matrices play a central role. Our construction of DVR sets answers a problem left unresolved in the latter paper, namely, the problem of interpreting as function spaces the vector spaces on which commuting extensions act.
Degani
Ilan
I
Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100, Israel. ilan.degani@weizmann.ac.il
Tannor
David J
DJ