Orbital-Resolved DFT plus U for Molecules and Solids

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Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Time-domain solutions of Maxwell’s equations in homogeneous and isotropic media are paramount to studying transient or broadband phenomena. However, analytical solutions are generally unavailable for practical applications, while numerical solutions are co ...

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

The impact of electron cyclotron current drive (ECCD)-driven current on toroidicity-induced Alfven eigenmodes (TAEs) in experiments on the AUG tokamak is investigated numerically. The dynamical evolution of the plasma profiles and equilibria are modelled w ...

Literature on linear induction motors (LIMs) has proposed several approaches to model the behavior of such devices for different applications. In terms of accuracy and fidelity, field analysis-based models are the most relevant. Closed-form or numerical so ...

In algorithms for solving optimization problems constrained to a smooth manifold, retractions are a well-established tool to ensure that the iterates stay on the manifold. More recently, it has been demonstrated that retractions are a useful concept for ot ...

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

This paper presents the new 2D electrostatic particle -in -cell code FENNECS developed to study the formation of magnetized non -neutral plasmas in geometries with azimuthal symmetry. This code has been developed in the domain of gyrotron electron gun desi ...

Rubble stone masonry is a common construction typology of historical city centres and vernacular architecture. While past earthquakes have shown that it is one of the most vulnerable masonry construction typologies, there are few experimental campaigns giv ...

We present a finite elements-neural network approach for the numerical approximation of parametric partial differential equations. The algorithm generates training data from finite element simulations, and uses a data -driven (supervised) feedforward neura ...

Decision-making permeates every aspect of human and societal development, from individuals' daily choices to the complex decisions made by communities and institutions. Central to effective decision-making is the discipline of optimization, which seeks th ...

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Orbital-Resolved DFT plus U for Molecules and Solids

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Automated all-functionals infrared and Raman spectra

Efficient and insightful descriptors for representing molecular and material space

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

The time-domain Cartesian multipole expansion of electromagnetic fields

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Modelling of energetic particle drive and damping effects on TAEs in AUG experiment with ECCD

Pseudo-Three-Dimensional Analytical Model of Linear Induction Motors for High-Speed Applications

From low-rank retractions to dynamical low-rank approximation and back

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Exciton migration in two-dimensional materials

FENNECS: a novel particle-in-cell code for simulating the formation of magnetized non-neutral plasmas trapped by electrodes of complex geometries

Experimental Investigation on Size-Effect of Rubble Stone Masonry Walls Under In-Plane Horizontal Loading: Overview and Preliminary Results

Error assessment of an adaptive finite elements-neural networks method for an elliptic parametric PDE

Reliable data-driven decision-making through optimal transport

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Murunskite - a new class of functional material

Hybridization driving distortions and multiferroicity in rare-earth nickelates