101 citations · 331 across the 11 of their papers we have counts for
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Mass-Zero constrained dynamics for simulations based on orbital-free density functional theory
Alessandro Coretti, Taylor J. Baird, Rodolphe Vuilleumier +1
A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The…
Fluctuation relations for dissipative systems in constant external magnetic field: theory and molecular dynamics simulations
Alessandro Coretti, Lamberto Rondoni, Sara Bonella
It has recently been pointed out that Hamiltonian particle systems in constant magnetic fields satisfy generalized time-reversal symmetries that enable to prove useful statistical…
Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
Alessandro Coretti, Laura Scalfi, Camille Bacon +5
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perf…
Adiabatic motion and statistical mechanics via mass zero constrained dynamics
Sara Bonella, Alessandro Coretti, Rodolphe Vuilleumier +1
In recent work [Coretti et al., The Journal of Chemical Physics, 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was prese…
Charge fluctuations from molecular simulations in the constant-potential ensemble
Laura Scalfi, David T. Limmer, Alessandro Coretti +4
We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charge of electrode atoms are treated a…