Orbital-free embedding

Investigation of the mechanism of nitrate reduction by Desulfovibrio desulfuricans nitrate reductase at various levels of theory has confirmed the utility of the orbital-free embedding method in the description of enzymatic processes.379... 

Dulak M, Kevorkiants R, Tran F, Wesolowski TA (2005) Applications of the orbital-free embedding formalism to study electronic structure of atoms and molecules in condensed phase, CHIMIA, 59 488 192... 

The embedding functional (EB[ ( pB]), which is the key element of the orbital-free embedding formalism reviewed in this chapter, can be seen according to Eq. 39 as a contraction of the functional 5s, , ..., f, 4>nb in which Levy... 

We underline also the fundamental difference between the orbital-free embedding route (Eq. 53) and that offered by Phillips-Kleinman pseudopotentials. In the calculations based on Eqs. 31-32, the embedded orbitals of two different subsystems are not subject to the orthogonality condition which is explicitly imposed in Eq. 55. 

We recall here that the primary target of orbital-free embedding calculations based on Eq. 31 are environment induced shifts. Possible flaws of the PW91 approximation to Exc[p] might be expected to affect negligibly the shifts. If, however, the PW91 approximation is known to be unacceptable as far as description of isolated subsystem A is concerned, it should be replaced by the most adequate one. 

These studies show that the effect of hydrogen bonding between a chromophore and its environment on the electronic excitations localized in the chromophore be accurately represented by means of the orbital-free embedding potential of the Eq. 53... 

Orbital-Free Embedding Effective Potential in Analytically Solvable Cases... 

Keywords Embedding potential Density functional theory Kinetic energy functional Orbital-free embedding... 

SPIN-DENSITIES IN CHARGE-TRANSFER COMPLEXES DERIVED FROM DFT CALCULATIONS USING AN ORBITAL-FREE EMBEDDING SCHEME FOR INTERACTING... 

Spin-Densities in Charge-lVansfer Complexes Derived from DFT Calculations Using An Orbital-Free Embedding... 

J. W. Kaminski, S. Gusarov, T. Wesolowski and A. Kovalenko. Modehng solvatochro-mic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density. J. Phys. Chem. A 114, 2010, 6082-6096. 

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