Publication

Path-integral dynamics of water using curvilinear centroids

Publications associées (31)

Phase and microstructure selection in peritectic alloys under high G-V ratio

A new model for the case of a superposition of a phase transformation and a microstructure transition from columnar plane front to equiaxed dendritic growth for peritectic alloys is presented. This model is applied to Fe-Ni alloys where a phase transition ...

WALTER DE GRUYTER GMBH2022

Collective behavior and emerging patterns in dense dry aligning active matter

Elena Sesé Sansa

In this thesis, we study systems of active particles interacting via generic torques of different nature. We analyze the phase behavior of these systems, which results from the interplay between self-propulsion, excluded-volume and torques. We tackle the p ...

EPFL2022

Skyrmion Control and Phase Transitions in Cu2OSeO3

Thomas Schönenberger

Magnetic skyrmions are nanometric and non-trivial spin textures with non-zero topological charge. Their robustness against perturbations and the possibility to control them using external stimuli make them ideal candidates for future spintronic application ...

EPFL2022

Intercalant-mediated Kitaev exchange in Ag3LiIr2O6

Oleg Yazyev, Ravi Yadav

The recently synthesized Ag3LiIr2O6 has been proposed as a Kitaev magnet in proximity to the quantum spin liquid phase. We explore its microscopic Hamiltonian and magnetic ground state using many-body quantum chemistry methods and exact diagonalization tec ...

AMER PHYSICAL SOC2022

Urea Derivative-Promoted CsPbl(2)Br Perovskite Solar Cells with High Open-Circuit Voltage

Xin Guo, Bowen Yang, Yang Liu, Chen Li

Inorganic perovskite solar cells (PSCs) have witnessed extraordinary advances owing to their prominent stability against thermal aging. However, they suffer from a phase transition from black phase to yellow phase under ambient conditions and serious energ ...

WILEY-V C H VERLAG GMBH2022

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

Modeling the Ga/As binary system across temperatures and compositions from first principles

Michele Ceriotti, Giulio Imbalzano

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to ach ...

AMER PHYSICAL SOC2021

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Entropic Fokker-Planck kinetic model

Mohammadhossein Gorji

The diffusion limit of kinetic systems has been subject of numerous studies since prominent works of Lebowitz et al. [1] and van Kampen [2]. More recently, the topic has seen a fresh interest from the rarefied gas simulation perspective. In particular, Fok ...

2021

Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate

Modifying the properties of bio-based materials has garnered increasing interest in recent years. In related applications, the ability of alginates to complex with metal ions has been shown to be effective in liquid-to-gel transitions, useful in the develo ...

American Chemical Society2021

Variational Monte Carlo Calculations of A

Giuseppe Carleo

The complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where nonperturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to approximate quantum m ...

AMER PHYSICAL SOC2021