Molecular renormalized

Model 1 One-Bead Double-Stranded DNA Model by molecular Renormalization Group Coarse-Graining... 

Saveiyev, A., and Papoian, G. A. (2009a). Molecular renormalization group coarse-graining of electrol5d e solutions Application to aqueous NaCl and KCi, The Journal of Physical Chemistry B113, 22, pp. 7785-7793. 

Jayaram, B., Beveridge, D. L. A simple method to estimate free energy from molecular simulation Renormalization on the unit interval. J. Phys. Chem. 94 (1990) 7288-7293... 

Electron propagator theory generates a one-electron picture of electronic structure that includes electron correlation. One-electron energies may be obtained reliably for closed-shell molecules with the P3 method and more complex correlation effects can be treated with renormalized reference states and orbitals. To each electron binding energy, there corresponds a Dyson orbital that is a correlated generalization of a canonical molecular orbital. Electron propagator theory enables interpretation of precise ab initio calculations in terms of one-electron concepts. 

It is noteworthy that some terms originating from lateral interactions are once summed over molecular numbers j and merely renormalize, in this sense, the adsorption potential u j,other terms to be summed... 

Although P3 procedures perform well for a variety of atomic and molecular species, caution is necessary when applying this method to open-shell reference states. Systems with broken symmetry in unrestricted Hartree-Fock orbitals should be avoided. Systems with high multireference character are unlikely to be described well by the P3 or any other diagonal approximation. In such cases, a renormalized elec-... 

Coarse-grained molecular d5mamics simulations in the presence of solvent provide insights into the effect of dispersion medium on microstructural properties of the catalyst layer. To explore the interaction of Nation and solvent in the catalyst ink mixture, simulations were performed in the presence of carbon/Pt particles, water, implicit polar solvent (with different dielectric constant e), and ionomer. Malek et al. developed the computational approach based on CGMD simulations in two steps. In the first step, groups of atoms of the distinct components were replaced by spherical beads with predefined subnanoscopic length scale. In the second step, parameters of renormalized interaction energies between the distinct beads were specified. 

The coupling of electronic and vibrational motions is studied by two canonical transformations, namely, normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can pass from crude approximation to adiabatic approximation and then to non-adiahatic (diabatic) Hamiltonian. This leads to renormalized fermions and renotmahzed diabatic phonons. Simple calculations on H2, HD, and D2 systems are performed and compared with previous approaches. Finally, the problem of reducing diabatic Hamiltonian to adiabatic and crude adiabatic is discussed in the broader context of electronic quasi-degeneracy. 

Keywords Density functional theory (DFT) Green s functions Keldysh non-equilibrium Green s functions (NEGF) linear combination of atomic orbitals (LCAO) tunnel junction metal-fullerene-metal junction density of states (DOS) transmission function Landauer formula renormalized molecular levels (RMLs) I-V curves. 

Here, again, the sum runs over the atoms of the molecule and i/, p are their orbital quantum numbers, respectively. Obviously, the obtained eigen-levels and orbitals are different from those of the free molecule because the interaction with the leads is taken into account in Eq. (8) through H. The correspondence to the free molecule levels and orbitals can be found by projecting TJ( )1 ( onto the orbitals of the free molecule. This way, the terms HOMO-derived or LUMO-derived levels can be used for the corresponding groups of renormalized molecular levels. 

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