Dear colleagues,
Below you will find the abstract for Dr. DiStasio's ITAMP/CCB seminar. The
lunch spots are now full.
Best wishes,
-Martin
*The Microscopic Structure, Equilibrium Density, and Local Environment of
Liquid Water*
Robert A. DiStasio Jr.
Department of Chemistry, Princeton University, Princeton, NJ 08544
CfA, Phillips Auditorium, 60 Garden Street, 2-3pm, Monday, May 12th.
In this work, we have performed extensive density functional theory (DFT)
based ab initio molecular dynamics (AIMD) simulations of liquid water at
ambient conditions in both the canonical (NVT) and isothermal-isobaric
(NpT) ensembles to investigate the individual and collective importance of
exact exchange, non-local van der Waals (dispersion) interactions, and
nuclear quantum effects on the structural properties of liquid water. AIMD
simulations which systematically account for these effects result in
structural properties (like the oxygen-oxygen radial distribution function)
which are in excellent agreement with experiment and a liquid water having
an equilibrium density within a few percent of the experimental value of
approximately 1 g/cm3. A detailed analysis of the local environment in
ambient liquid water has revealed that individual water molecules naturally
fluctuate between spatially high- and low-density environments and the
corresponding inherent potential energy surface (IPES) is bimodal,
consistent with the existence of polymorphism in the amorphous phases of
water. With these findings, the methodology presented herein overcomes the
well-known limitations of semi-local DFT and provides a detailed and
accurate microscopic description of ambient liquid water.
On Mon, May 5, 2014 at 12:05 PM, Martin Blood-Forsythe <
martin.bloodforsythe(a)gmail.com> wrote:
Hello dear colleagues,
Next Monday (May 12th), we'll be hosting the ITAMP speaker Robert DiStasio
from Princeton University. He's done some excellent work on non-bonded
interactions in DFT, particularly in many-body dispersion corrections and
in simulating liquid water.
I need 3 volunteers for a lunch discussion from 12-1pm in the Division
room.
I'll send along Dr. DiStasio's abstract soon. His talk will be at the
CfA, Phillips Auditorium, 60 Garden Street, 2-3pm.
Best wishes,
Martin