Generalized effective potential

Jang, S.M. Shin, S. Pak, Y., Replica-exchange method using the generalized effective potential, Phys. Rev. Lett. 2003, 91... 

Pak Y, Wang S. Application of a molecular dynamics simulation method with a generalized effective potential to the flexible molecular docking problems. J Phys Chem B 2000 104 354-359. 

Consider the generalized distribution Pq(r ) to be generated in the Gibbs-Boltzmann canonical ensemble (9 = 1) by an effective potential W,(r /3) which is defined... 

Exchange identities utilizing the principle of adiabatic connection and coordinate scaling and a generalized Koopmans theorem were derived and the excited-state effective potential was constructed [65]. The differential virial theorem was also derived for a single excited state [66]. 

Generally, irrespective of the technique for which they are used, electrochemical cells are constructed in a way which minimizes the resistance of the solution. The problem is particularly accentuated for those techniques which require high current flows (large-scale electrolysis and fast voltammetric techniques). When current flows in an electrochemical cell there is always an error in the potential due to the non-compensated solution resistance. The error is equal to / Rnc (see Chapter 1, Section 3). This implies that if, for example, a given potential is applied in order to initiate a cathodic process, the effective potential of the working electrode will be less negative compared to the nominally set value by a amount equal to i Rnc. Consequently, for high current values, even when Rnc is very small, the control of the potential can be critical. 

To date, the only applications of these methods to the solution/metal interface have been reported by Price and Halley, who presented a simplified treatment of the water/metal interface. Briefly, their model involves the calculation of the metal s valence electrons wave function, assuming that the water molecules electronic density and the metal core electrons are fixed. The calculation is based on a one-electron effective potential, which is determined from the electronic density in the metal and the atomic distribution of the liquid. After solving the Schrddinger equation for the wave function and the electronic density for one configuration of the liquid atoms, the force on each atom is ciculated and the new positions are determined using standard molecular dynamics techniques. For more details about the specific implementation of these general ideas, the reader is referred to the original article. ... 

However, there are some potential effects of spilled oil on fish. The impacfs on fish are primarily to fhe eggs and larvae, wifh limited effecfs on fhe adulls. The sensitivity varies by species pink salmon fry are affected by exposure to water-soluble fractions of crnde oil, and pink salmon eggs are very tolerant to benzene and water-soluble petroleum. The general effects are difficnlt to assess and document quantitatively, dne to the seasonal and natural variability of the species. Fish rapidly metabolize aromatic hydrocarbons, due to their enzyme system. 

The wave functions are expended in a plane wave basis set, and the effective potential of ions is described by ultrasoft pseudo potential. The generalized gradient approximation (GGA)-PW91, and local gradient-corrected exchange-correlation functional (LDA)-CAPZ are used for the exchange-correlation functional. 

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