101 citations · 331 across the 11 of their papers we have counts for
12 papers
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
Jupyter widgets and extensions for education and research in computational physics and chemistry
Dou Du, Taylor J. Baird, Kristjan Eimre +2
Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials. Python and Jupyter are becoming increasingly popular in this context, with…
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…
OSSCAR, an open platform for collaborative development of computational tools for education in science
Dou Du, Taylor J. Baird, Sara Bonella +1
In this paper we present the Open Software Services for Classrooms and Research (OSSCAR) platform. OSSCAR provides an open collaborative environment to develop, deploy and access e…
Mass-Zero constrained dynamics and statistics for the shell model in magnetic field
David D. Girardier, Alessandro Coretti, Giovanni Ciccotti +1
In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of a…
Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath
Nastasia Mauger, Thomas Plé, Louis Lagardère +4
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bat…
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…
Local control theory for superconducting qubits
M. Malis, P. Kl. Barkoutsos, M. Ganzhorn +4
In this work, we develop a method to design control pulses for fixed-frequency superconducting qubits coupled via tunable couplers based on local control theory, an approach common…
Analysis of the quantum-classical Liouville equation in the mapping basis
Ali Nassimi, Sara Bonella, Raymond Kapral
The quantum-classical Liouville equation provides a description of the dynamics of a quantum subsystem coupled to a classical environment. Representing this equation in the mapping…