The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+)

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences─epitaxial tensile strain versus oxygen octahed ...

A pivotal challenge in quantum technologies lies in reconciling long coherence times with efficient manipulation of the quantum states of a system. Lanthanide atoms, with their well-localized 4f electrons, emerge as a promising solution to this dilemma if ...

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 ...

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 ...

The earth-abundant and non-toxic material Zinc phosphide (Zn3P2) is a promising candidate for solar cell applications. However, growth of defect-free, high-quality thin films on substrates that can integrate with current technology (e.g. silicon) remains c ...

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 ...

Deep heteroscedastic regression involves jointly optimizing the mean and covariance of the predicted distribution using the negative log-likelihood. However, recent works show that this may result in sub-optimal convergence due to the challenges associated ...

Deep learning models (DLM) are efficient replacements for computationally intensive optimization techniques. Musculoskeletal models (MSM) typically involve resource-intensive optimization processes for determining joint and muscle forces. Consequently, DLM ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

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 ...

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Purpose: To develop a self-navigated motion compensation strategy for 3D radial MRI that can compensate for continuous head motion by measuring rigid body motion parameters with high temporal resolution from the central k-space acquisition point (self-enco ...

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 ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

Lanthanide atoms on surfaces are an exceptional platform for atomic-scale magnetic information storage. However, their potential as qubits remains unexplored due to the limited number of experimental setups that can coherently drive the spins of single ada ...

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+)

Chattez avec Graph Search

Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films

Electrically driven spin resonance of 4f electrons in a single atom on a surface

Automated all-functionals infrared and Raman spectra

Efficient and insightful descriptors for representing molecular and material space

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

Towards Quantitative Terahertz Characterisation of Zinc Phosphide Thin Films for Photovoltaic Applications

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

TIC-TAC: A Framework for Improved Covariance Estimation in Deep Heteroscedastic Regression

Glenohumeral joint force prediction with deep learning

Orbital-Resolved DFT plus U for Molecules and Solids

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Many-body screening effects in liquid water

Rapid motion estimation and correction using self-encoded FID navigators in 3D radial MRI

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

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Erbium and thulium on MgO(100)/Ag(100) as candidates for single atom qubits

Microscopic picture of paraelectric perovskites from structural prototypes

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems