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…