580 citations
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR184 papers
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6 papers · 2 filters
Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo
Carlo Pierleoni, Giovanni Rillo, David M. Ceperley +1
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing…
Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals
Giovanni Rillo, Miguel A. Morales, David M. Ceperley +1
We performed simulations for solid molecular hydrogen at high pressures (250GPaP500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At…
Realistic finite temperature simulations of magnetic systems using quantum statistics
Lars Bergqvist, Anders Bergman
We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics.…
Capacitance of Nanoporous Carbon-Based Supercapacitors is a Trade-Off Between the Concentration and the Separability of the Ions
Ryan Burt, Konrad Breitsprecher, Barbara Daffos +6
Nanoporous carbon-based supercapacitors store electricity through adsorption of ions from the electrolyte at the surface of the electrodes. Room temperature ionic liquids, which sh…
Confinement Effects on an Electron Transfer Reaction in Nanoporous Carbon Electrodes
Zhujie Li, Guillaume Jeanmairet, Trinidad Méndez-Morales +3
Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may…
Theory of non-collinear interactions beyond Heisenberg exchange; applications to bcc Fe
A. Szilva, D. Thonig, P. F. Bessarab +8
We show for a simple non-collinear configuration of the atomistic spins (in particular, where one spin is rotated by a finite angle in a ferromagnetic background) that the pairwise…