The key feature of simulation methods based on Frozen-Density Embedding Theory (FDET)[1-4] is the orbital-free embedding potential.  This potential is uniquely determined by the charge distributions in two subsystems: that described explicitly at quantum mechanical level and that representing environment. They are denoted with indices A and B in the above formula, respectively. Whereas the electron density ?A is represented by means of an embedded fermionic wavefunction (which is the target of FDET calculations), the charge distribution in the environment is obtained using one of many possible approximations. ?B is chosen at the case-by-case basis depending on whether the embedded subsystem is polar or not, the environment is structurally flexible or not, the environment is composed of several weakly interacting molecules or one covalently bound system, etc. Recent applications of FDET based calculations for electronic excitations of species embedded in condensed phase [5,6] will be given. Time permitting, the recent work on approximating the correspondence (bi-functional) between a pair of electron densities and the non-electrostatic components of the embedding potential will be overviewed.  [1] T. A. Wesolowski,  A. Warshel, J. Phys. Chem. 97  (1993) 8050.  [2] T. A. Wesolowski, One-electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs  in Multi-Level Modeling of Complex Polyatomic Systems .  In:  Computational Chemistry: Reviews of Current Trends  - Vol. 10 World Scientific, 2006, pp. 1-82.  [3] T. A. Wesolowski, Phys. Rev. A. 77  (2008) 012504 [4] K. Pernal, T. A. Wesolowski Intl. J. Quant. Chem. 109  (2009) 2520[5] G. Fradelos, J. J. Lutz, T. A. Wesolowski, P. Piecuch, M. Wloch, J. Chem. Theor. and Comput., 7  (2011) 1647.[6]  X. Zhou, J. W. Kaminski, T. A. Wesolowski, Phys. Chem. Chem. Phys. , 13  (2011) 10565; Zhou et al., to be published

Methods to bridge the quantum and classical levels in numerical simulations based on Frozen-Density Embedding Theory

244th National Meeting (2012)

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