On Oct. 16-18, we had a very good review of our ONR grant at Washington, DC. The summary and the slides for our report are listed below.
New
density functionals by Yan Zhao
Solvation modeling and computational
electrochemistry by Alek Marenich
Hybrid methods by Marat Valiev
Methods and code integration by Ryan Olson
Progress Report from
EMSL
We have implemented a new computational approach for potential of mean force (PMF) calculations for reaction processes in complex chemical systems. Our approach combines different theoretical methodologies to provide an accurate and yet efficient way to study reaction dynamics in a wide range of problems. To provide an accurate description of the potential energy surfaces, we utilize acombined quantum-mechanical molecular mechanicsal (QM/MM) method, including both density-functional and high-level coupled cluster methodologies. The thermal effects of the classical (“solvent”) environment are fully included based on sampling solvent configurations for an equilibrium ensemble. The structural parameters of the reaction pathways are determined using a novel implementation of the nudged elastic band approach. The free energy differences are calculated using a double perturbation method where the major part of the statistical averaging uses an effective classical representation of the system that can be calculated more efficiently than the action Hamiltonian.
A description of the ITCCD project is online at the PNNL website
http://www.pnl.gov/main/highlights/chem_dynamic.html
The research program was funded!
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Updated:
March 23, 2008 |