Publications associées à A multiple time step algorithm for trajectory surface hopping simulations

Publications associées (27)

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

American Physical Society (APS)2025

Simulating Interacting Quantum Systems with Near-Term Quantum Computers

In less than a century, electronic computers have become essential to everyday life and have transformed scientific research. Their use in solving scientific problems has integrated theoretical and experimental approaches, often blurring the lines between ...

EPFL2025

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

A setup for hard x-ray time-resolved resonant inelastic x-ray scattering at SwissFEL

Majed Chergui, Giulia Fulvia Mancini, Michele Puppin, Ludmila Maria Diniz Leroy, Hui-Yuan Chen, Rolf Baldwin Versteeg

We present a new setup for resonant inelastic hard x-ray scattering at the Bernina beamline of SwissFEL with energy, momentum, and temporal resolution. The compact R = 0.5 m Johann-type spectrometer can be equipped with up to three crystal analyzers and al ...

Aip Publishing2024

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Francesco Armillotta

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Amer Chemical Soc2024

Combined search for electroweak production of winos, binos, higgsinos, and sleptons in proton-proton collisions at √s=13 TeV

Jan Steggemann, Konstantin Androsov, Anna Mascellani, Joanna Malgorzata Wanczyk

A combination of the results of several searches for the electroweak production of the supersymmetric partners of standard model bosons, and of charged leptons, is presented. All searches use proton-proton collision data at root s = 13 TeV recorded with th ...

American Physical Society2024

The Three-Phase Contact Potential Difference Modulates the Water Surface Charge

Aleksandra Radenovic, Andrei Kiselev, Vasily Artemov

The surface charge of an open water surface is crucialfor solvationphenomena and interfacial processes in aqueous systems. However, themagnitude of the charge is controversial, and the physical mechanismof charging remains incompletely understood. Here we ...

AMER CHEMICAL SOC2023

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Majed Chergui, Camila Bacellar Cases Da Silveira, Rebecca Ann Ingle, Luca Longetti, Ludmila Maria Diniz Leroy, Thomas Roland Barillot, Daniel Hollas

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

ROYAL SOC CHEMISTRY2023

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Continuum mechanics from molecular dynamics via adiabatic time and length scale separation

Sara Bonella

We show how to construct, by exploiting adiabatic time and length scale separation between atomistic and continuum mechanics, a multiscale scheme for continuum dynamics free from macroscopic constitutive modeling. To do so, we introduce a new set of degree ...

2023

ABC transporters are billion-year-old Maxwell Demons

Paolo De Los Rios, Daniel Maria Busiello, Stefano Zamuner, Solange Marie Flatt

ATP-Binding Cassette (ABC) transporters are a broad family of biological machines, found in most prokaryotic and eukaryotic cells, performing the crucial import or export of substrates through both plasma and organellar membranes, and maintaining a steady ...

NATURE PORTFOLIO2023

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

The magnetoelectric effect in LiFePO4 - Revisited (vol 648, 414380, 2022)

Henrik Moodysson Rønnow, Ellen Fogh

ELSEVIER2023

Dilute neutron star matter from neural-network quantum states

Giuseppe Carleo

Low-density neutron matter is characterized by fascinating emergent quantum phenomena, such as the formation of Cooper pairs and the onset of superfluidity. We model this density regime by capitalizing on the expressivity of the hidden-nucleon neural-netwo ...

AMER PHYSICAL SOC2023

GEAR-RT: Towards Exa-Scale Moment Based Radiative Transfer For Cosmological Simulations Using Task-Based Parallelism And Dynamic Sub-Cycling with SWIFT

Mladen Ivkovic

Numerical simulations have become an indispensable tool in astrophysics and cosmology. The constant need for higher accuracy, higher resolutions, and models of ever-increasing sophistication and complexity drives the development of modern tools which targe ...

EPFL2023

Selectively Exciting and Probing Radiative Plasmon Modes on Short Gold Nanorods by Scanning Tunneling Microscope-Induced Light Emission

Olivier Martin

We study the plasmon modes of gold nanorods (as short as similar to 100 nm) on a nonmetallic conductive substrate using scanning tunneling microscope-induced light emission (STM-LE) with a nonplasmonic tungsten tip at room temperature in high vacuum (10-7 ...

AMER CHEMICAL SOC2023

Probing proton diffusion as a guide to environmental stability in powder-engineered FAPbI3 and CsFAPbI3 perovskites

Mohammad Khaja Nazeeruddin, Jianxing Xia

Formamidinium lead iodide-based solar cells show promising device reliability. The grain imperfection can be further suppressed by developing powder methodology. The water uptake capability is critical for the stability of a-formamidinium lead triiodide (F ...

ELSEVIER2023

Homogenization theory captures macroscopic flow discontinuities across Janus membranes

Kevin Wittkowski, François Gallaire, Pier Giuseppe Ledda, Giuseppe Antonio Zampogna

Janus membranes, thin permeable structures with chemical and geometrical asymmetric properties, show great potential in industrial separation processes. Yet the link between the micro- and macro-scale behaviours of these membranes needs to be established r ...

Cambridge University Press2023

Nanomechanical Modeling of the Bending Response of Silicon Nanowires

Yusuf Leblebici, Zuhal Tasdemir

Understanding the mechanical behavior of silicon nanowiresis essentialfor the implementation of advanced nanoscale devices. Although bendingtests are predominantly used for this purpose, their findings shouldbe properly interpreted through modeling. Variou ...

AMER CHEMICAL SOC2023

Folding the Energy Storage: Beyond the Limit of Areal Energy Density of Micro-Supercapacitors

Minkyung Kim

Despite the ever-growing interest in micro-supercapacitors (MSCs) as a promising power source for microelectronics, their low areal energy density has plagued practical applications. Herein, accordion foldable MSCs (af-MSCs) are presented as a cell archite ...

WILEY-V C H VERLAG GMBH2023