Publications related to Fluid solution

Applications of the thawed Gaussian approximation to electronic spectroscopy

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Backtracking Dynamical Cavity Method

Lenka Zdeborová, Freya Behrens, Barbora Hudcová

The cavity method is one of the cornerstones of the statistical physics of disordered systems such as spin glasses and other complex systems. It is able to analytically and asymptotically exactly describe the equilibrium properties of a broad range of mode ...

American Physical Society2023

Eight-vertex criticality in the interacting Kitaev chain

Frédéric Mila, Natalia Chepiga

We show that including pairing and repulsion into the description of one-dimensional spinless fermions, as in the domain wall theory of commensurate melting or the interacting Kitaev chain, leads, for strong enough repulsion, to a line of critical points i ...

AMER PHYSICAL SOC2023

Dispatch-aware Optimal Planning of Active Distribution Networks including Energy Storage Systems

Ji Hyun Yi

The thesis develops a planning framework for ADNs to achieve their dispatchability by means of ESS allocation while ensuring a reliable and secure operation of ADNs. Second, the framework is extended to include grid reinforcements and ESSs planning. Finall ...

EPFL2023

Neurometabolic profiles of bile duct ligated rats after the treatment with an urease inhibitor – 1H MRS dataset

Cristina Ramona Cudalbu, Dunja Simicic

1H MRS in the cerebellum was used to study the effect of 2-octynohydroxamic acid (2-octynoHA) treatment on the brain of bile duct ligated (BDL) rats (type C hepatic encephalopathy). The study included four groups of rats: negative control group (rats recei ...

Zenodo2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Binary Perceptron: Efficient Algorithms Can Find Solutions in a RareWell-Connected Cluster

Emmanuel Abbé

It was recently shown that almost all solutions in the symmetric binary perceptron are isolated, even at low constraint densities, suggesting that finding typical solutions is hard. In contrast, some algorithms have been shown empirically to succeed in fin ...

ASSOC COMPUTING MACHINERY2022

Expansion planning of active distribution networks achieving their dispatchability via energy storage systems

Mario Paolone, Sidi-Rachid Cherkaoui, Katarina Knezovic, Ji Hyun Yi

This paper presents a combined framework for power distribution network expansion planning (DNEP) and energy storage systems (ESSs) allocation in active distribution networks (ADNs) hosting large amount of photovoltaic (PV) generations and loads. The propo ...

2022

Optimal Co-Planning of ESSs and Line Reinforcement Considering the Dispatchability of Active Distribution Networks

Mario Paolone, Sidi-Rachid Cherkaoui, Katarina Knezovic, Ji Hyun Yi

The paper presents a method for the co-optimization of energy storage systems allocation and line reinforcement in active distribution networks. The objective is to guarantee the capability of an active distribution network to follow a dispatch plan by app ...

IEEE Institute of Electrical and Electronics Engineers2022

Spinon-like excitations in spin-1/2 quantum antiferromagnets

Irina Safiulina

Quantum magnetism remains a hot topic in condensed matter physics due to its complexity and possible powerful and significant applications in data storage and memory. To understand how the materials can achieve these goals, one should have a clear idea abo ...

EPFL2022

PMT: Power Measurement Toolkit

Emma Elizabeth Tolley, Stefano Corda

Efficient use of energy is essential for today's supercomputing systems, as energy cost is generally a major component of their operational cost. Research into "green computing" is needed to reduce the environmental impact of running these systems. As such ...

IEEE COMPUTER SOC2022

Dnp biosensor

Jean-Philippe Ansermet, Felipe Andres Saenz Padilla, Jonas Milani, Mika Antero Tamski

Method for detecting a change in molecular tumbling of an electron-spin labelled system (1) in solution. Nuclear spins of the entire solution are measured in solution using Overhauser dynamic nuclear polarization in a first reference measurement, and then ...

2022

Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

Julien Roulet

Many physical and chemical reactions are driven by nonadiabatic processes, which imply the breakdown of the celebrated Born-Oppenheimer approximation. To understand these processes, experimentalists employ spectroscopic techniques. However, the obtained re ...

EPFL2022

The Multi-species Mean-Field Spin-Glass on the Nishimori Line

Emanuele Mingione, Diego Alberici

In this paper we study a multi-species disordered model on the Nishimori line. The typical properties of this line, a set of identities and inequalities among correlation functions, allow us to prove the replica symmetry i.e. the concentration of the order ...

SPRINGER2021

Vessel scheduling with pilotage and tugging considerations

Michel Bierlaire

This paper considers vessel scheduling with pilotage and tugging constraints in berthing operations with channel restrictions at seaports. To our knowledge, pilotage and tugging requirements have not been simultaneously considered in the literature. This w ...

PERGAMON-ELSEVIER SCIENCE LTD2021

High-order geometric integrators for representation-free Ehrenfest dynamics

Jiri Vanicek, Seonghoon Choi

Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent Schrödinger equa ...

2021

Multi-ion-sensing emulator and multivariate calibration optimization by machine learning models

Giovanni De Micheli, Sandro Carrara, Mandresy Ivan Ny Hanitra, Francesca Criscuolo

One paramount challenge in multi-ion-sensing arises from ion interference that degrades the accuracy of sensor calibration. Machine learning models are here proposed to optimize such multivariate calibration. However, the acquisition of big experimental da ...

2021

Reconfigurable Timed Discrete-Event Systems

Matin Macktoobian

In this paper, we present the first general solution to the automatic reconfiguration problem of timed discrete-event systems. We extend the recursive forcible backtracking approach which had been already solved the automatic reconfiguration problem of unt ...

IEEE2020