Publications related to Machine learning meets chemical physics

Related publications (22)

Fast evaluation of spherical harmonics with sphericart

Michele Ceriotti, Guillaume André Jean Fraux, Filippo Bigi

Spherical harmonics provide a smooth, orthogonal, and symmetry-adapted basis to expand functions on a sphere, and they are used routinely in physical and theoretical chemistry as well as in different fields of science and technology, from geology and atmos ...

AIP Publishing2023

Sequential Carrier Transfer Can Accelerate Triplet Energy Transfer from Functionalized CdSe Nanocrystals

Philippe Benjamin Green

Nanocrystal (NC)-sensitized triplet-fusion upconversion is a rising strategy to convert long-wavelength, incoherent light into higher-energy output photons. Here, we chart the photophysics of tailor-functionalized CdSe NCs to understand energy transfer to ...

2023

Reduced basis surrogates for quantum spin systems based on tensor networks

Michael Herbst

Within the reduced basis methods approach, an effective low-dimensional subspace of a quantum many-body Hilbert space is constructed in order to investigate, e.g., the ground-state phase diagram. The basis of this subspace is built from solutions of snapsh ...

2023

Bootstrapping traceless symmetric O(N) scalars

Alessandro Vichi, Maria Refinetti, Marten Jan Reehorst

We use numerical bootstrap techniques to study correlation functions of traceless sym-metric tensors of O(N) with two indices ti j. We obtain upper bounds on operator dimen-sions for all the relevant representations and several values of N. We discover sev ...

SCIPOST FOUNDATION2023

Additive Manufacturing of Porous Biominerals

Esther Amstad, Matteo Hirsch, Gaia De Angelis, Ran Zhao, Tianyu Yuan

Nature fabricates hard functional materials from soft organic scaffolds that are mineralized. To enable an energy-efficient locomotion of these creatures while maintaining their structural stability, nature often renders parts of these minerals porous. Unf ...

WILEY-V C H VERLAG GMBH2023

Dissipative Solitons and Switching Waves in Dispersion-Modulated Kerr Cavities

Tobias Kippenberg, Rui Ning Wang, Johann Emmeram Riemensberger, Miles Henry Anderson, Alexey Tikan, Aleksandr Tusnin, Alisa Davydova

We theoretically and experimentally investigate the formation of dissipative coherent structures in Kerr nonlinear optical microresonators, whose spectrum encompasses an integrated dispersion that exceeds the cavity free-spectral range. We are able to acce ...

American Physical Society2023

Nanosegregation in arene-perfluoroarene pi-systems for hybrid layered Dion-Jacobson perovskites

Michael Graetzel, Shaik Mohammed Zakeeruddin, Pascal Alexander Schouwink, Lukas Pfeifer, Jovana Milic, Laura Piveteau, Masaud Hassan S Almalki, Algirdas Ducinskas

Layered hybrid perovskites are based on organic spacers separating hybrid perovskite slabs. We employ arene and perfluoroarene moieties based on 1,4-phenylenedimethylammonium (PDMA) and its perfluorinated analogue (F-PDMA) in the assembly of hybrid layered ...

2022

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

Artur Andrzej Stefaniuk, David Lyndon Emsley, Michele Ceriotti, Manuel Cordova, Albert Hofstetter, Federico Maria Paruzzo

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a ke ...

2022

Soft-mode dynamics and sublattice polarization in an archetypal antiferroelectric

Helmuth Berger

Terahertz and far-infrared techniques are combined with complementary Raman and inelastic neutron scattering results to probe the low-energy phonon dynamics of archetypal antiferroelectric candidate - francisite (Cu3Bi(SeO3)(2)O2Cl). The combined results c ...

IEEE2022

Unraveling the origin of the peculiar transition in the magnetically ordered phase of theWeyl semimetal Co3Sn2S2

Henrik Moodysson Rønnow, Oleg Yazyev, Ivica Zivkovic, Jian Rui Soh, Ravi Yadav

The recent discovery of topologically nontrivial behavior in Co3Sn2S2 stimulated a notable interest in this itinerant ferromagnet (T-C = 174 K). The exact magnetic state remains ambiguous, with several reports indicating the existence of a second transitio ...

AMER PHYSICAL SOC2022

Spatial Modulation of Vibrational and Luminescence Properties of Monolayer MoS & x2082; Using a GaAs Nanowire Array

Anna Fontcuberta i Morral, Wonjong Kim, Jean-Baptiste Leran, Mirjana Dimitrievska, Lucas Güniat, Didem Dede, Valerio Piazza, Akshay Balgarkashi

The integration of transition-metal dichalcogenides (TMDs) with non-planar substrates such as nanopillars provides a way to spatially modify the optical properties mainly through the localized strain. Similar studies to date have utilized insulating SiO2 n ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2022

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Nicola Marzari, Michele Ceriotti, Giovanni Pizzi, Michele Kotiuga, Max David Veit, Lorenzo Gigli

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that driv ...

NATURE PORTFOLIO2022

Progress from ASDEX Upgrade experiments in preparing the physics basis of ITER operation and DEMO scenario development

Olivier Sauter, Stefano Coda, Basil Duval, Timothy Goodman, Benoît Labit, Laurie Porte, Federico Alberto Alfredo Felici, Antoine Pierre Emmanuel Alexis Merle, Umar Sheikh, Alessandro Pau, Cristian Sommariva

An overview of recent results obtained at the tokamak ASDEX Upgrade (AUG) is given. A work flow for predictive profile modelling of AUG discharges was established which is able to reproduce experimental H-mode plasma profiles based on engineering parameter ...

IOP Publishing Ltd2022

Design Space of Negative Capacitance in FETs

Jean-Michel Sallese, Farzan Jazaeri

Relying on the previously developed charge-based approaches, this paper presents a physics-based design space of negative capacitance in double-gate and bulk MOSFET architectures. The impact of thickness variation of the ferroelectric on the DC characteris ...

2022

Size of National Assemblies: The Classic Derivation of the Cube-Root Law is Conceptually Flawed

Giorgio Margaritondo

For half a century, the analysis of the size of national assemblies was dominated by the famous cube-root relation with the population. However, a revisitation of that historical work with a physicist's approach reveals basic conceptual problems that fatal ...

2021

Two-dimensional electron gas at the (001) surface of ferromagnetic EuTiO3

Jan Hugo Dil, Andrew Patton Weber, Eduardo Bonini Guedes

Studies on oxide quasi-two-dimensional electron gas (q2DEG) have been a playground for the discovery of novel and sometimes unexpected phenomena, like the reported magnetism at the surface of SrTiO3 (001) and at the interface between nonmagnetic LaAlO3 and ...

2021

Automated wide-ranged finely tunable microwave cavity for narrowband phase noise filtering

Tobias Kippenberg, Amir Youssefi, Nick Jacob Sauerwein, Philipp Johann Uhrich

Narrowband microwave filters have wide ranging applications, including the reduction in phase noise of microwave sources within a given frequency band. The prospect of developing an automated filter that tunes itself to an arbitrary desired frequency at ma ...

AMER INST PHYSICS2021

A Study on MoS2 Nanolayer Coated Etched Fiber Bragg Grating Strain Sensor

Suneetha Sebastian

In this paper, we report on the comprehensive study on Molybdenum disulfide (MoS2) nanolayer coated etched Fiber Bragg Grating (eFBG) strain sensor. MoS2 nanolayer is coated using Physical Vapor Deposition (PVD) of Molybdenum (Mo) on eFBGs followed by sulf ...

2021

Data driven approximation of parametrized PDEs by reduced basis and neural networks

Simone Deparis, Luca Pegolotti, Niccolò Dal Santo

ACADEMIC PRESS INC ELSEVIER SCIENCE2020

Correcting for non-periodic behaviour in perturbative experiments: application to heat pulse propagation and modulated gas-puff experiments

Federico Alberto Alfredo Felici, Cristian Galperti

This paper introduces a recent innovation in dealing with non-periodic behavior often referred to as transients in perturbative experiments. These transients can be the result from the unforced response due to the initial condition and other slow trends in ...

2020