Quantum molecular master equations

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High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Iterative removal of sources to model the turbulent electromotive force

Jennifer Waltraud Schober, Abhijit Bhausaheb Bendre

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

Oxford Univ Press2024

Spin-Reorientation-Driven Linear Magnetoelectric Effect in Topological Antiferromagnet Cu3TeO6

Helmuth Berger

The search for new materials for energy -efficient electronic devices has gained unprecedented importance. Among the various classes of magnetic materials driving this search are antiferromagnets, magnetoelectrics, and systems with topological spin excitat ...

Amer Physical Soc2024

A Method of Moments Estimator for Interacting Particle Systems and their Mean Field Limit

Andrea Zanoni, Grigorios A. Pavliotis

We study the problem of learning unknown parameters in stochastic interacting particle systems with polynomial drift, interaction, and diffusion functions from the path of one single particle in the system. Our estimator is obtained by solving a linear sys ...

Siam Publications2024

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Klaus Kern, Abhishek Grewal

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

Shedding light on the MRI-driven dynamo in a stratified shearing box

Abhijit Bhausaheb Bendre

We study the magneto-rotational instability (MRI) dynamo in a geometrically thin disc (H/R < 1) using stratified zero net (vertical) flux shearing box simulations. We find that mean fields and electromotive forces (EMFs) oscillate with a primary frequency ...

2024

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

Learning the intrinsic dynamics of spatio-temporal processes through Latent Dynamics Networks

Alfio Quarteroni, Francesco Regazzoni, Stefano Pagani

Predicting the evolution of systems with spatio-temporal dynamics in response to external stimuli is essential for scientific progress. Traditional equations-based approaches leverage first principles through the numerical approximation of differential equ ...

Nature Portfolio2024

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Bruce Normand

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...

Nature Portfolio2024

Modeling and optimization of PCB coils for inductive power transfer systems

Xiaotong Du

The auxiliary power supply for medium voltage converters requires high insulation capability between the source and the load. Inductive power transfer technology, with an air gap between the primary and secondary coil, offers such high insulation capabilit ...

EPFL2024

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High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

EPFL2024