First-principles bottom-up methodology

THEORETICAL STUDY OF THE MAGNETISM IN MOLECULAR CRYSTALS USING A FIRST-PRINCIPLES BOTTOM-UP METHODOLOGY... 

In the following sections, our first-principles bottom-up methodology will be described from a physical perspective (a full description on mathematical terms can be found in Ref. [7]). Then, the use of this methodology will be illustrated on the a-2-hydro nitronyl nitroxide [8] (hereafter called a-HNN), the simplest member of the nitronyl nitroxide family (R = H in Figure 1). The macroscopic magnetic properties and crystal structure of this compound are well known (its crystal structure is stored in the Cambridge Crystallographic Database [9] with refcode name TOLKEK). 

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