Orbital-free embedding potential

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... 

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. 

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

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

The orbital-free pB-dependent embedding effective potential... 

The embedding potential of Eq. 53 does not depend explicitly on neither n orbitals. It is expressed entirely by means of the functional derivatives of universal system-independent density functionals. Therefore, we refer to it as orbital-free... 

Table 9. Calculated surface free energy y of metals for various orientations. The subscripts A and B refer to the two possible surface terminations of (1010) surfaces of hep crystals [910ve], where the termination with the smaller lattice spacing is denoted A [98Vit]. Calculations were performed for T = 0 K. The method of calculation is indicated FS empirical n-body Finnis-Sinclair potential, PSP total energy pseudopotential, EAM embedded atom method, DFT density functional theory, FPLAPW full potential linear combination of augmented waves, FPLMTO full potential linear combination of muffin tin orbitals.

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