25 papers · ranked by Valyu relevance
Authors not listed
It has long been assumed that all matter will assume simple closed-packed lattices and become metallic under pressure, in accordance with the Thomas-Fermi-Dirac (TFD) model. However, this model struggles to explain pressure driven complex structural transitions that have been observed in elements, including sodium…
Ivo Souza, Richard M. Martin, Massimiliano Stengel
We establish rigorous inequalities between different electronic properties linked to optical sum rules, and organize them into weak and strong bounds on three characteristic properties of insulators: electron localization length ℓ (the quantum fluctuations in polarization), electric susceptibility χ, and optical gap…
Mohammad Pouranvari
In this study, we perform a detailed investigation into the interplay between disorder-induced electron localization and long-range hopping amplitudes within the Selective Long-Range Tight-Binding Model (SLRTB). Through numerical simulations, we analyze the electronic properties of the system, with a focus on the…
Xiao Wang, Gaolei Dong, Fei Pan, Cong Lin + 3 more
'Wei Lu'] Title: Highlights 1. It is found that the reconstruction of the electronic environment and the optimization of the electromagnetic attenuation mechanism are achieved by constructing a model of metal-support interaction regulated electron localization. 2. An excellent RLmin of − 54 dB and an ultra-wide…
Jacques K. Desmarais, Giovanni Vignale, K. Bencheikh, Alessandro Erba + 1 more
'Alessandro Erba' 'Stefano Pittalis'] Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the construction of modern density functional…
Authors not listed
The molecular structure and bonding characteristics of the three-winged rotor type molecule AlBe7Cl3, featuring a Be-Al pole, were investigated using density functional theory (DFT). The molecular geometry was optimized at various computational levels, including B3LYP/SBKJC, TPSS/Def2-TZVP, M06/Def2-TZVP…
Yoel Zimmermann, Joonas Keski-Rahkonen, Anton M. Graf, Eric J. Heller + 1 more
'Eric J. Heller' 'Giuliano Benenti'] The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fröhlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum acoustics, emphasizing the wave nature of lattice…
Guorong Weng, Mariya Romanova, Arsineh Apelian, Hanbin Song + 1 more
of Optimal Regional Orbital Localization via Sequential Exhaustion of the Single-Particle Space Authors: ['Guorong Weng' 'Mariya Romanova' 'Arsineh Apelian' 'Hanbin Song' 'Vojtěch Vlček'] Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized…
Sarai Dery Folkestad, Ida-Marie Høyvik
and Transfer Authors: Sarai Dery Folkestad, Ida-Marie Høyvik We present a configuration interaction (CI) framework in which the electronic Hamiltonian is expressed in a basis of charge-localized determinants. This is used to independently generate adiabatic CI states and charge-localized CI states, both of which are…
Roman Dmitriev, Jennifer Green, Vassiliy Lubchenko
Angle-resolved photoemission spectra of alkali metals exhibit a puzzling, non-dispersing peak in the apparent density of states near the Fermi energy. We argue that the holes left behind a significant fraction of photoejected electrons are not wavepacket-like objects used to describe excitations of an equilibrium Fermi…
Ali Emami Kopaei, Xue-Dong Tian, Krzysztof Giergiel, Krzysztof Sacha
It is common knowledge that atoms can form molecules if they attract each other. Here, we show that it is possible to create molecules where bound states of the atoms are not the result of attractive interactions but have the topological origin. That is, the bound states of the atoms correspond to the topologically…
K. S. Denisov, E. Ya. Sherman
We study elastic electron scattering and localization by ubiquitous isotopic disorder in onedimensional systems appearing due to interaction with phonon modes localized at isotope impurities. By using a tight-binding model with intersite hopping matrix element dependent on the interatomic distance, we find…
María Menéndez-Herrero, Evelio Francisco, Ángel Martín Pendás
Chemical Bonding through the Lens of Born Maxima Authors: ['María Menéndez-Herrero' 'Evelio Francisco' 'Ángel Martín Pendás'] The classical Lewis-Langmuir electron pair model remains central to chemical bonding theories despite its inherent contradictions with quantum mechanical principles such as antisymmetry. This…
Jordi Llusar, Juan I. Climente
Quantum Dot Molecules Authors: ['Jordi Llusar' 'Juan I. Climente'] Recent synthetic progress has enabled the controlled fusion of colloidal CdSe/CdS quantum dots in order to form dimers, manifesting electronic coupling in their optical response. While this “artificial H2 molecule” constitutes a milestone toward the…
Petr Koutenský, Neli Laštovičková Streshkova, Kamila Moriová, Marius Constantin Chirita Mihaila + 3 more
Scanning Transmission Electron Microscopy for Imaging of Localized Optical Fields Authors: ['Petr Koutenský' 'Neli Laštovičková Streshkova' 'Kamila Moriová' 'Marius Constantin Chirita Mihaila' 'Alexandr Knápek' 'Daniel Burda' 'Martin Kozák'] Ultrafast electron microscopy aims for imaging transient phenomena occurring…
Lukas Hasecke, Ricardo A. Mata
We present in this contribution the first application of local correlation in the context of multicomponent methods. Multicomponent approaches allow for the targeted simulation of electrons together with other fermions (most commonly protons) as quantum particles. These methods have become increasingly popular over the…
Authors not listed
Traditional electron-configuration notation (e.g. 1s^2 2s^2 2p^6) compresses multi-electron quantum information into integer occupancies that convey allowed maxima and most-probable arrangements but obscure the underlying probabilistic distribution and the spread of possible measurement outcomes. We present a…
Authors not listed
Electrons have internal structure, you cannot have spin without internal structure, you cannot have chemistry without spin, computing with out an explicit model for spin has made chemists’ lives hard. We present a deterministic framework for computational chemistry that replaces the probabilistic wave function with a…
John Herbert, Aniket Mandal
A fundamental tenet of quantum mechanics is that properties should be independent of representation. In self-consistent field methods such as density functional theory, this manifests as a requirement that properties be invariant with respect to unitary transformations of the occupied molecular orbitals and…
Shiv Upadhyay, Anouar Benali, Kenneth D. Jordan
to Atoms and Molecules Authors: ['Shiv Upadhyay' 'Anouar Benali' 'Kenneth D. Jordan'] A major challenge in contemporary electronic structure theory involves the development of methods to describe in a balanced manner the contribution of correlation effects to energy differences. This challenge can be even greater for…
Stefano Racioppi, Per Hyldgaard, Martin Rahm
The predictive and explanatory roles of atomic properties like size, charge, and electronegativity are closely linked to their definitions. However, establishing suitable definitions becomes increasingly challenging when examining atoms within materials. This study presents a quantum-mechanical framework for the…
Daniel X. Du, Adam C. Bartnik, Cameron J. R. Duncan, Usama Choudhry + 7 more
Phase contrast electron microscopy is fundamental for visualizing unstained biological specimens. Advances in electron detection have not yet overcome the low contrast caused by weak scattering. Here, we demonstrate that an orthogonal pulsed laser-electron beam interaction produces a pronounced phase shift through…
Hongjia Li, Lauren Ann Metskas, Fang Huang
Cryo-correlative light and electron microscopy (cryo-CLEM) facilitates in situ imaging and structural analysis by combining the molecular specificity of fluorescence microscopy with the ultrastructural resolution of cryo-electron microscopy. By further combining single molecule localization with cryo-CLEM, molecular…
Daniel X. Du, Adam C. Bartnik, Cameron J. R. Duncan, Usama Choudhry + 7 more
Phase contrast electron microscopy is fundamental for visualizing unstained biological specimens. Advances in electron detection have not yet overcome the low contrast caused by weak scattering. Here, we demonstrate that an orthogonal pulsed laser-electron beam interaction produces a pronounced peak phase shift of 430…
Daniel X. Du, Anthony W. P. Fitzpatrick
Ponderomotive phase plates have shown temporally consistent phase contrast is possible within electron microscopes via high fluence static laser modes resonating in Fabry-Perot cavities. Here, we explore using pulsed laser beams as an alternative method of generating high fluences. We find through forward-stepping…