The projection-based quantum embedding method is applied to a comprehensive set of electronic states. We embed different variants equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) theory in density functional investigate electronically excited states valence, Rydberg, charge-transfer character, valence- core-ionised states, as well bound temporary radical anions. latter which ar...

Abstract. Second-order boundary value problems are solved with exponentially-fltted Numerov methods. In order to attribute a value to the free parameter in such a method, we look at the leading term of the local truncation error. By solving the problem in two phases, a value for this parameter can be found such that the tuned method behaves like a sixth order method. Furthermore, guidelines to ...

We consider second-order linear time-invariant systems. The objective of this paper is to present a new method for constructing a reduced system by preserving the second-order structure of the original system. This new model reduction method uses a variant of the well-known balanced truncation technique applied to second-order gramians. We also compare it with another existing technique. © 2004...

Given such a series a = ∑ γ aγt γ ∈ K and α ∈ Γ we can truncate the series at t to give the series a|α := ∑ γ<α aγt γ ∈ K. We call a|α a truncation of a; if in addition a 6= a|α (equivalently, α 6 β for some β ∈ supp a), then a|α is said to be a proper truncation of a. Thus all truncations of a are proper iff supp a is cofinal in Γ. The only proper truncation of ct with nonzero c ∈ k is 0. A su...

yearly review of activities and projects CrosSCutS (triannually): newsletter featuring announcements relevant to our users as well as research highlights in the eld of high-performance computing Speedup Journal (biannually): proceedings of the SPEEDUP Workshops on Vector and Parallel Computing, published on behalf of the SPEEDUP Society User's Guide: manual to hardware and software at CSCS/SCSC...