Enhancing Electron Correlation at a 3d Ferromagnetic Surface
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202205698
Abstract: Spin‐resolved momentum microscopy and theoretical calculations are combined beyond the one‐electron approximation to unveil the spin‐dependent electronic structure of the interface formed between iron (Fe) and an ordered oxygen (O) atomic layer, and an adsorbate‐induced… read more here.
Keywords: correlation ferromagnetic; enhancing electron; spin; correlation ... See more keywords
Enhanced Electron Correlation and Significantly Suppressed Thermal Conductivity in Dirac Nodal‐Line Metal Nanowires by Chemical Doping
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Science"
DOI: 10.1002/advs.202204424
Abstract: Enhancing electron correlation in a weakly interacting topological system has great potential to promote correlated topological states of matter with extraordinary quantum properties. Here, the enhancement of electron correlation in a prototypical topological metal, namely… read more here.
Keywords: phonon; correlation; thermal conductivity; metal ... See more keywords
Cu2+ in liquid ammonia - The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Journal of computational chemistry"
DOI: 10.1002/jcc.26379
Abstract: The impact of solvent flexibility and electron correlation on the simulation results of Cu2+ in liquid ammonia has been investigated via an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. To… read more here.
Keywords: electron correlation; impact solvent; solvent flexibility; flexibility electron ... See more keywords
Theoretical study of the NMR chemical shift of Xe in supercritical condition
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3600-4
Abstract: In this work we investigate the level of theory necessary for reproducing the non-linear variation of the 129Xe nuclear magnetic resonance (NMR) chemical shift with the density of Xe in supercritical conditions. In detail we… read more here.
Keywords: shift; nmr chemical; chemical shift; electron correlation ... See more keywords
Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01495-y
Abstract: The quantum topological energy partitioning method Interacting Quantum Atoms (IQA) has been applied for over a decade resulting in an enlightening analysis of a variety of systems. In the last three years we have enriched… read more here.
Keywords: bond; chemistry; electron correlation; correlation ... See more keywords
Strain mediated Filling Control nature of the Metal-Insulator Transition of VO2 and electron correlation effects in nanostructured films
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.148341
Abstract: Abstract The Metal-Insulator transition (MIT) in VO2 is characterized by the complex interplay among lattice, electronic and orbital degrees of freedom. In this contribution we investigated the strain-modulation of the orbital hierarchy and the influence… read more here.
Keywords: insulator transition; transition; filling control; electron correlation ... See more keywords
Kinetic Effects in 2D and 3D Quantum Dots: Comparison Between high and low electron correlation regimes
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.06.001
Abstract: Abstract Kinetic related ground state properties of a two-electron 2D quantum dot in a magnetic field and a 3D quantum dot (Hooke’s atom) are compared in the Wigner high (HEC) and low (LEC) electron correlation… read more here.
Keywords: kinetic energy; energy; electron correlation; density ... See more keywords
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00122
Abstract: In this perspective, the various measures of electron correlation used in wave function theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant… read more here.
Keywords: theory; impact symmetry; electron correlation; correlation ... See more keywords
Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01134
Abstract: Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach spectroscopic accuracy, however, the missing dynamic electron… read more here.
Keywords: dynamic electron; electron correlation; correlation; reference ... See more keywords
Spatially heterogeneous dynamics in a metallic glass forming liquid imaged by electron correlation microscopy
Sign Up to like & getrecommendations! Published in 2018 at "Nature Communications"
DOI: 10.1038/s41467-018-03604-2
Abstract: Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of crystals… read more here.
Keywords: microscopy; heterogeneous dynamics; glass; spatially heterogeneous ... See more keywords
Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials
Sign Up to like & getrecommendations! Published in 2021 at "npj Computational Materials"
DOI: 10.1038/s41524-020-00469-2
Abstract: Despite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that… read more here.
Keywords: van der; der waals; electron correlation; correlation effects ... See more keywords