Many-body energy decomposition schemes

Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution Coupling Many-Body Energy Decomposition Schemes to Bom-Oppenheimer Molecular Dynamics... 

Hydrogen bond (HB) networks play a relevant role on the dynamics of chemical and biochemical reactions in solution. The structure of HB network is determined by many-body energy cooperativity associated with polarization effects. Electronic density fluctuations induced by thermal effects or photoexcitation, assist and drive energy transfer processes in solution [46]. An interesting aspect related to the formation of HB networks is the role that they may have played in the origin of self-organized structures associated with life [47]. Therefore, the stmcture, dynamics and more recently, the electronic properties of these complex HB networks have been the subject of several fundamental investigations. In this section, we review recent applications of MBE decomposition schemes to the calculation of the electronic absorption spectra of liquid water and HCN. 

The most common rigorous many-body decomposition scheme for weakly bound clusters is based upon the approach introduced by Hankins, Moskowitz, and Stillinger in 1970. Two lucid descriptions of the procedme can be found in Ref. 104 and 105. Technically, a many-body decomposition of Eint decomposes the energy of the cluster E /i/2 -/n] into 1-body (Ej),... 

Ab initio electronic stracture calculations in condensed phases can be carried out by adopting fragmentation schemes [22—24, 29]. In general, these schemes rely on the decomposition of the total ground state energy [0] in many-body contributions accordingly to the following equation... 

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