Hi Everyone,
This week we won't be having group meeting in favor of the ITAMP
seminar on Friday. The details of the speaker and talk are provided
below.
Prof. Marivi Fernandez-Serra
Department of Physics and Astronomy, State University of New York at Stony Brook
Friday, Dec. 7 @ Pfizer, 2pm
“Anatomy of Competing Quantum Effects in Liquid Water”
Molecules like water have vibrational modes with zero point energy
well above room temperature. As a consequence, classical molecular
dynamics simulations of liquid water largely underestimate the kinetic
energy of the ions, which, due to the large anharmonicty of the bonds,
translates into an underestimation of covalent interatomic distances.
In this seminar, I will show that it is possible to apply generalized
Langevin equation with suppressed noise in combination with
Nose-Hoover thermostats to achieve an efficient zero-point temperature
of independent vibrational modes. Using this method I will show how to
characterize the competing quantum effects in liquid water. Our
results show that using a classical thermostat with tailored
temperature fluctuations it is possible to closely reproduce the
structure and dynamics of liquid water obtained with path integral
molecular dynamics simulations.
--
Ryan Babbush | PhD Student in Chemistry
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Research Group
12 Oxford Street, Box 400 | Cambridge, MA 02138
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