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physics.chem-ph2018★ 1 cited
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★ 28 cited
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…