9th Congress on Electronic Structure: Principles and by Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle

By Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle

This quantity collects study findings provided on the ninth version of the digital constitution: rules and purposes (ESPA-2014) foreign convention, held in Badajoz, Spain, on July 2–4, 2014. The contributions hide study paintings on thought, equipment and foundations, fabrics technology, constitution and chemical reactivity in addition to environmental results and modelling. initially released within the magazine Theoretical Chemistry debts, those striking papers are actually on hand in a hardcover print layout, in addition to a different digital variation. This quantity presents helpful content material for all researchers in theoretical chemistry, and may specifically gain these study teams and libraries with constrained entry to the journal.

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P E d (t) = assuming that the pump pulse at t = 0. We therefore have two processes triggered by individual pulses which have to be controlled, the pump and the dump process, which will be discussed in the following. 1 Pump process The pump process brings population from the electronic ground state S0 to the electronically excited state S2. This process is exactly the same for any of the two classes of nuclear spin isomers. For convenience and to stay close to typical experimental conditions, the pulse length is fixed at 200 fs, corresponding to a standard 100 fs FWHM (full-width half-maximum) fs second pulse, as it is easily produced by a commercial Ti:Sapphire laser system [40].

This, combined to the fact that energies per atom are degenerated, implies that we are in the presence of an entanglement of the wave functions. Lastly, the SS-TPS tensor shows coefficients whose decay is similar to the case of the fixed-bond dimerized case. This confirms that the system, at long distances, has a low electron mobility in the chains, but a large spin fluctuation within the dimers. The long-range behavior of the SP-TPS tensors is related to the presence of entanglement in the wave function.

This is very low in the case of isolated fixed-length dimers and maximal for chains of equally spaced atoms. The present formalism could be used to describe, for instance, the spin fluctuation associated with spintronic devices. Keywords Hydrogen chains · Total position spread · Full CI · Spintronics · Spin fluctuation 1 Introduction In the last decades, electronic devices have been reduced in size [1] and now tend to be in the one-dimensional regime. Experimental evidences have shown that the manipulation of individual atoms is possible [2], so that atoms can be used as building blocks for the fabrication of molecular circuits.

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