Subspace bisection

Propagator Calculations for Large Molecules Determination of Transition Eigenvalues with a Subspace Bisection Method in the Diagonal Algebraic Diagrammatic Construction Approximation... 

Here some recent data obtained with DCT spectroscopy for monofluorobenzene [14] and hexa-fluorobenzene [15] are analyzed using the diagonal ADC(2) approximation. The dimensions of the ADC(2) matrices that arise are much larger than those for benzene above and so the subspace bisection method enables the first application of an ab initio ADC(2) calculation of the double ionization energies for molecules of this size. The basis set employed was again ofDZP form [13]. Omission of polarisation functions would result in unacceptable changes of ca. 1 eV or more in the predicted... 

Propagator calculations for large molecules Determination of transition eigenvalues with a subspace bisection method in the diagonal algebraic diagrammatic construction approximation... 

Figure 1. A. Computer graphic portion of a periodic surface of constant mean curvature, having the same space group and topological type as the Schwarz D minimal surfhce. This surbce, together with an identical displaced copy, would represent the polar/apolar dividing surface in a cubic phase with space group 224 (Pn3m). The two graphs shown would thread the two aqueous subspaces. B. Computer graphic of a portion of the Schwarz D minimal sur ce (mean curvature identically zero). In the 224 cubic phase structure, this sur ce would bisect the surfactant bilayer.

The molecules in the data set are superimposed taking into account their conformational flexibility, and the total volume of the superimposed molecular space is calculated, after expansion with a 4.0 A thick shell outside the surface. The total volume is divided into Voronoi polyhedra, each including an atom as reference point. The outer boundaries of the most outer subspaces are not bisecting planes between two reference points. 

---