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Publications associées (32)

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Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Dnp biosensor

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

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

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

Charge ordering in Ir dimers in the ground state of Ba5AlIr2O11

Oleg Yazyev, Thorsten Schmitt, Vamshi Mohan Katukuri

It has been well established experimentally that the interplay of electronic correlations and spin-orbit interactions in Ir4+ and Ir5+ oxides results in insulating J(eff) = 1/2 and J(eff) = 0 ground states, respectively. However, in compounds where the str ...

AMER PHYSICAL SOC2022

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

AMER CHEMICAL SOC2022

Nuclear Excitation by Free Muon Capture

Fabrizio Carbone, Ivan Madan, Simone Gargiulo

Efficient excitation of nuclei via exchange of a real or virtual photon has a fundamental importance for nuclear science and technology development. Here, we present a mechanism of nuclear excitation based on the capture of a free muon into the atomic orbi ...

AMER PHYSICAL SOC2022

Fermionic wave functions from neural-network constrained hidden states

Giuseppe Carleo

We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving “hidden” additional fermionic deg ...

2022

Dynamical Control of Nuclear Isomer Depletion via Electron Vortex Beams

Fabrizio Carbone, Simone Gargiulo

Some nuclear isomers are known to store a large amount of energy over long periods of time, with a very high energy-to-mass ratio. Here, we describe a protocol to achieve the external control of the isomeric nuclear decay by using electron vortex beams who ...

AMER PHYSICAL SOC2022

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

Experimental demonstration of dynamic spatiotemporal structured beams that simultaneously exhibit two orbital angular momenta by combining multiple frequency lines, each carrying multiple Laguerre-Gaussian modes

Tobias Kippenberg, Maxim Karpov, Zhe Zhao

In general, there are different, relatively independent forms of orbital angular momenta at a given propagation distance, which might exhibit different dynamic spatial characteristics. One type involves a beam with a helical phase-front that rotates around ...

Optica Publishing Group2022

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

David Lyndon Emsley, Manuel Cordova, Albert Hofstetter, Martins Balodis

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

2022