Direct-dynamics methods

The multiple spawning method described in Section IV.C has been applied to a number of photochemical systems using analytic potential energy surfaces. As well as small scattering systems [36,218], the large retinal molecule has been treated [243,244]. It has also been applied as a direct dynamics method. 

Halley and Mazzolo l develop>ed a flrst-principles-based direct dynamics method to examine the water/copper metal interface. Previous models on the electrochemical metal/ water interface published in the literature could not straightforwardly describe the asymmetry of the capacitance measured experimentally in the double layer. In approach taken by Halley and MazoUo, the electrons in the metal are modeled quantum mechanically using a jellium-type free electron model where only the s-electrons in copper are treated. Pseudopotentials are used to describe the electron interactions with water. The water solution phase is decoupled from the electronic structure and treated by molecular dynamics simulations with explicit water molecules using classical force fields. Gouy-Chapman theory is used to treat ionic screening. The electronic structure at the interface between the metal and the water is carefully matched by p>erforming electronic structure calculations on the metal substrate after each time step in the water MD simulation. The approach was used to examine the influence of applied potential on the structm-e of the metal-water... 

DIRECT DYNAMICS METHOD FOR THE CALCULATION OF REACTION RATES... 

The following two chapters (written by D.G.Truhlar, and by A.D.Isaacson) are devoted to the description and application of current versions of reaction theories based on the RP concept ("direct dynamics" methods) for the ground state. 

Heidrich, Ed., Kluwer, Dordrecht, The Netherlands, 1995, pp. 229-255. Direct Dynamics Method for Calculations of Reaction Rates. 

Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2. 

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