274 citations · 1.1k across the 26 of their papers we have counts for
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Using differentiable programming to obtain an energy and density-optimized exchange-correlation functional
Sebastian Dick, Marivi Fernandez-Serra
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functio…
Proton-transfer dynamics in ionized water chains using real-time Time Dependent Density Functional Theory
Vidushi Sharma, Marivi Fernández-Serra
In density functional-theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood. This is due to the…
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…
Bias-dependent local structure of water molecule at a metallic interface
Luana S. Pedroza, Pedro Brandimarte, Alexandre Reily Rocha +1
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such…
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…
Room temperature compressibility and diffusivity of liquid water from first principles
Fabiano Corsetti, Emilio Artacho, José M. Soler +2
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five dens…