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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