3 papers
physics.chem-ph2018
Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water with near-zero added cost
Daniel C. Elton, Michelle Fritz, M. -V. Fernández-Serra
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in…
physics.chem-ph2016
Optimization of an exchange-correlation density functional for water
Michelle Fritz, Marivi Fernandez-Serra, Jose M. Soler
We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experim…
physics.med-ph2011
Electrostriction Effects During Defibrillation
Michelle M. Fritz, Phil W. Prior, Bradley J. Roth
Background-The electric field applied to the heart during defibrillation causes mechanical forces (electrostriction), and as a result the heart deforms. This paper analyses the phy…