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Mass density of individual cobalt nanowires

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Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study

Beat Ruhstaller

Thermally stimulated current (TSC) is a widely used technique to assess trap states and extract their density, energy, and capture rate using analytical expressions. In many cases, the latter are derived from physical models pertaining to inorganic semicon ...

AIP Publishing2022

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

The structure of the polarised interface between two immiscible electrolyte solutions (ITIES) has usually been deduced from electrocapillarity and capacitance measurements. However, these two methods only offer an indirect access to the surface change dens ...

ELSEVIER SCIENCE SA2020

Learning the electronic density of states in condensed matter

Michele Ceriotti, Andrea Anelli, Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

AMER PHYSICAL SOC2020

Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure

Oleg Yazyev, Shengnan Zhang, Helmuth Berger, Ana Akrap

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe5 samples, especially given the very small ...

AMER PHYSICAL SOC2020

Transferable Machine-Learning Model of the Electron Density

Michele Ceriotti, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Role of the pedestal position on the pedestal performance in AUG, JET-ILW and TCV and implications for ITER

Stefano Coda, Patrick Blanchard, Benoît Labit, Antoine Pierre Emmanuel Alexis Merle, Umar Sheikh

The role of the pedestal position on the pedestal performance has been investigated in AUG, JET-ILW and TCV. When the pedestal is peeling-ballooning (PB) limited, the three machines show a similar behaviour. The outward shift of the pedestal density relati ...

2019

Electron density learning of non-covalent systems

Michele Ceriotti, Alberto Fabrizio, Benjamin André René Meyer, Andrea Grisafi

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

ROYAL SOC CHEMISTRY2019

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Sand/bentonite (S/B) mixtures are considered as backfilling materials for nuclear waste storage. The paper presents an experimental campaign that was carried out to investigate the swelling behavior of a S/B mixture, under different hydro-chemo-mechanical ...

HKGES2018

To model polaronic behavior in strongly correlated transition-metal oxideswith ab initio methods, one typically requires a level of theory beyond that of local density or general gradient density functional theory (DFT) approximations to account for the st ...

Amer Physical Soc2017